tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride

C81H136ClIN16O19S5 — CID 176530071

About tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride

tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride (PubChem CID 176530071) has the molecular formula C81H136ClIN16O19S5 and a molecular weight of 1960.76 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride
• PubChem CID: 176530071
• Molecular Formula: C81H136ClIN16O19S5
• Molecular Weight: 1960.76 g/mol
• Exact Mass: 1958.75
• IUPAC Name: tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride
• SMILES: C.C.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.CI.COC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1.CSC1=NCC(O)CN1.CSC1=NCC(O)CN1C(=O)OC(C)(C)C.Cl.NCC(O)CN.O=C(O)Cc1cccc(NC2=NCC(O)CN2)c1.OC1CNC(=S)NC1.S=C=S
• InChI: InChI=1S/C30H35N5O4.C12H15N3O3.C10H18N2O3S.C10H18O5.C5H10N2OS.C4H8N2OS.C3H10N2O.C2H6O.CH3I.CS2.3CH4.ClH/c1-39-29(38)16-26(23-15-22-6-2-3-8-27(22)31-17-23)21-9-11-35(12-10-21)28(37)14-20-5-4-7-24(13-20)34-30-32-18-25(36)19-33-30;16-10-6-13-12(14-7-10)15-9-3-1-2-8(4-9)5-11(17)18;1-10(2,3)15-9(14)12-6-7(13)5-11-8(12)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9-5-6-2-4(8)3-7-5;7-3-1-5-4(8)6-2-3;4-1-3(6)2-5;1-2-3;1-2;2-1-3;;;;/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H2,32,33,34);1-4,10,16H,5-7H2,(H,17,18)(H2,13,14,15);7,13H,5-6H2,1-4H3;1-6H3;4,8H,2-3H2,1H3,(H,6,7);3,7H,1-2H2,(H2,5,6,8);3,6H,1-2,4-5H2;3H,2H2,1H3;1H3;;3*1H4;1H
• InChIKey: DCXWEIPDGIDXAO-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 515.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.76
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride?

The IUPAC name of tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride (CID 176530071) is tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride.

What is the SMILES notation for tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride?

The canonical SMILES for tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride is C.C.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.CI.COC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1.CSC1=NCC(O)CN1.CSC1=NCC(O)CN1C(=O)OC(C)(C)C.Cl.NCC(O)CN.O=C(O)Cc1cccc(NC2=NCC(O)CN2)c1.OC1CNC(=S)NC1.S=C=S.

What is the InChIKey of tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride?

The InChIKey is DCXWEIPDGIDXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4.C12H15N3O3.C10H18N2O3S.C10H18O5.C5H10N2OS.C4H8N2OS.C3H10N2O.C2H6O.CH3I.CS2.3CH4.ClH/c1-39-29(38)16-26(23-15-22-6-2-3-8-27(22)31-17-23)21-9-11-35(12-10-21)28(37)14-20-5-4-7-24(13-20)34-30-32-18-25(36)19-33-30;16-10-6-13-12(14-7-10)15-9-3-1-2-8(4-9)5-11(17)18;1-10(2,3)15-9(14)12-6-7(13)5-11-8(12)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9-5-6-2-4(8)3-7-5;7-3-1-5-4(8)6-2-3;4-1-3(6)2-5;1-2-3;1-2;2-1-3;;;;/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H2,32,33,34);1-4,10,16H,5-7H2,(H,17,18)(H2,13,14,15);7,13H,5-6H2,1-4H3;1-6H3;4,8H,2-3H2,1H3,(H,6,7);3,7H,1-2H2,(H2,5,6,8);3,6H,1-2,4-5H2;3H,2H2,1H3;1H3;;3*1H4;1H.

What are the key properties of tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride?

tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride has a molecular weight of 1960.76 g/mol, XLogP of 8.49, 12 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-hydroxy-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1,3-diaminopropan-2-ol;ethanol;5-hydroxy-1,3-diazinane-2-thione;2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetic acid;iodomethane;methane;methanedithione;methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrochloride is sourced from PubChem (CID 176530071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).