1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride

C125H191Cl2N16O16- — CID 158559652

About 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride

1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride (PubChem CID 158559652) has the molecular formula C125H191Cl2N16O16- and a molecular weight of 2244.90 g/mol. Its IUPAC name is 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride
• PubChem CID: 158559652
• Molecular Formula: C125H191Cl2N16O16-
• Molecular Weight: 2244.90 g/mol
• Exact Mass: 2242.40
• IUPAC Name: 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride
• SMILES: CCCCOc1ccc(C[C@@H](C)NC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.CCCCOc1ccc(C[C@@H](C)NC)cc1.CCCCOc1ccc(C[C@@H](C)[N-]NNCl)cc1.C[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)NC(=O)OCC12CC3CC(CC(C3)C1)C2.Cl.NC1=NCCCN1.O=C(CCCOc1ccc(C[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)cc1)NC1=NCCCN1.OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C29H40N4O6.C29H42N4O4.C25H37NO3.C14H23NO.C13H21ClN3O.C11H18O.C4H9N3.ClH/c34-25(33-27-30-8-2-9-31-27)3-1-10-38-23-6-4-19(5-7-23)14-24(26(35)36)32-28(37)39-18-29-15-20-11-21(16-29)13-22(12-20)17-29;1-20(32-28(35)37-19-29-16-22-13-23(17-29)15-24(14-22)18-29)12-21-5-7-25(8-6-21)36-11-2-4-26(34)33-27-30-9-3-10-31-27;1-3-4-9-28-23-7-5-19(6-8-23)10-18(2)26-24(27)29-17-25-14-20-11-21(15-25)13-22(12-20)16-25;1-4-5-10-16-14-8-6-13(7-9-14)11-12(2)15-3;1-3-4-9-18-13-7-5-12(6-8-13)10-11(2)15-17-16-14;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;5-4-6-2-1-3-7-4;/h4-7,20-22,24H,1-3,8-18H2,(H,32,37)(H,35,36)(H2,30,31,33,34);5-8,20,22-24H,2-4,9-19H2,1H3,(H,32,35)(H2,30,31,33,34);5-8,18,20-22H,3-4,9-17H2,1-2H3,(H,26,27);6-9,12,15H,4-5,10-11H2,1-3H3;5-8,11,16-17H,3-4,9-10H2,1-2H3;8-10,12H,1-7H2;1-3H2,(H3,5,6,7);1H/q;;;;-1;;;/t20?,21?,22?,24-,29?;20-,22?,23?,24?,29?;18-,20?,21?,22?,25?;12-;11-;;;/m01111.../s1
• InChIKey: DLIPHKIGUXAAOC-BNUATTKYSA-N
• XLogP: 21.43
• TPSA: 426.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.90
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?

The IUPAC name of 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride (CID 158559652) is 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride.

What is the SMILES notation for 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?

The canonical SMILES for 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride is CCCCOc1ccc(C[C@@H](C)NC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.CCCCOc1ccc(C[C@@H](C)NC)cc1.CCCCOc1ccc(C[C@@H](C)[N-]NNCl)cc1.C[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)NC(=O)OCC12CC3CC(CC(C3)C1)C2.Cl.NC1=NCCCN1.O=C(CCCOc1ccc(C[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)cc1)NC1=NCCCN1.OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?

The InChIKey is DLIPHKIGUXAAOC-BNUATTKYSA-N. The full InChI is InChI=1S/C29H40N4O6.C29H42N4O4.C25H37NO3.C14H23NO.C13H21ClN3O.C11H18O.C4H9N3.ClH/c34-25(33-27-30-8-2-9-31-27)3-1-10-38-23-6-4-19(5-7-23)14-24(26(35)36)32-28(37)39-18-29-15-20-11-21(16-29)13-22(12-20)17-29;1-20(32-28(35)37-19-29-16-22-13-23(17-29)15-24(14-22)18-29)12-21-5-7-25(8-6-21)36-11-2-4-26(34)33-27-30-9-3-10-31-27;1-3-4-9-28-23-7-5-19(6-8-23)10-18(2)26-24(27)29-17-25-14-20-11-21(15-25)13-22(12-20)16-25;1-4-5-10-16-14-8-6-13(7-9-14)11-12(2)15-3;1-3-4-9-18-13-7-5-12(6-8-13)10-11(2)15-17-16-14;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;5-4-6-2-1-3-7-4;/h4-7,20-22,24H,1-3,8-18H2,(H,32,37)(H,35,36)(H2,30,31,33,34);5-8,20,22-24H,2-4,9-19H2,1H3,(H,32,35)(H2,30,31,33,34);5-8,18,20-22H,3-4,9-17H2,1-2H3,(H,26,27);6-9,12,15H,4-5,10-11H2,1-3H3;5-8,11,16-17H,3-4,9-10H2,1-2H3;8-10,12H,1-7H2;1-3H2,(H3,5,6,7);1H/q;;;;-1;;;/t20?,21?,22?,24-,29?;20-,22?,23?,24?,29?;18-,20?,21?,22?,25?;12-;11-;;;/m01111.../s1.

What are the key properties of 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?

1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride has a molecular weight of 2244.90 g/mol, XLogP of 21.43, 47 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethanol;(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;1-adamantylmethyl N-[(2R)-1-(4-butoxyphenyl)propan-2-yl]carbamate;1-adamantylmethyl N-[(2R)-1-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propan-2-yl]carbamate;(2R)-1-(4-butoxyphenyl)-N-methylpropan-2-amine;[(2R)-1-(4-butoxyphenyl)propan-2-yl]-(2-chlorohydrazinyl)azanide;1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158559652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).