2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid

C100H132N20O12 — CID 159188661

About 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid (PubChem CID 159188661) has the molecular formula C100H132N20O12 and a molecular weight of 1806.28 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid
• PubChem CID: 159188661
• Molecular Formula: C100H132N20O12
• Molecular Weight: 1806.28 g/mol
• Exact Mass: 1805.03
• IUPAC Name: 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid
• SMILES: CCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O.CN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.O=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
• InChI: InChI=1S/C26H35N5O3.2C25H33N5O3.C24H31N5O3/c1-2-22(26(33)34)27-15-18-10-12-20(13-11-18)30-25(32)23-14-24(29-17-28-23)31(16-19-8-9-19)21-6-4-3-5-7-21;1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21;31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21;30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h10-14,17,19,21-22,27H,2-9,15-16H2,1H3,(H,30,32)(H,33,34);9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32);8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32);8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31)
• InChIKey: KNUPICCQQVCSFQ-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 421.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.28
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid (CID 159188661) is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid is CCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O.CN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.O=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.

What is the InChIKey of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?

The InChIKey is KNUPICCQQVCSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.2C25H33N5O3.C24H31N5O3/c1-2-22(26(33)34)27-15-18-10-12-20(13-11-18)30-25(32)23-14-24(29-17-28-23)31(16-19-8-9-19)21-6-4-3-5-7-21;1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21;31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21;30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h10-14,17,19,21-22,27H,2-9,15-16H2,1H3,(H,30,32)(H,33,34);9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32);8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32);8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31).

What are the key properties of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid has a molecular weight of 1806.28 g/mol, XLogP of 15.32, 42 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid;3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]propanoic acid;2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 159188661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).