(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid

C25H29N7O3 — CID 142670582

IUPAC(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid
SMILESCc1ccc2nc(C(=O)N[C@@H](C(=O)O)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29N7O3/c1-14-11-12-17-16(13-14)21(29-18-9-5-6-10-19(18)30-25(26)27)32-22(28-17)23(33)31-20(24(34)35)15-7-3-2-4-8-15/h2-4,7-8,11-13,18-20H,5-6,9-10H2,1H3,(H,31,33)(H,34,35)(H4,26,27,30)(H,28,29,32)/t18?,19?,20-/m1/s1
InChIKeyLMZVBQLFQNKUKI-SOAGJPPSSA-N
MW475.55 g/mol
LogP2.49
Rot. Bonds7

About (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid

(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid (PubChem CID 142670582) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid
PubChem CID142670582
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid
SMILESCc1ccc2nc(C(=O)N[C@@H](C(=O)O)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29N7O3/c1-14-11-12-17-16(13-14)21(29-18-9-5-6-10-19(18)30-25(26)27)32-22(28-17)23(33)31-20(24(34)35)15-7-3-2-4-8-15/h2-4,7-8,11-13,18-20H,5-6,9-10H2,1H3,(H,31,33)(H,34,35)(H4,26,27,30)(H,28,29,32)/t18?,19?,20-/m1/s1
InChIKeyLMZVBQLFQNKUKI-SOAGJPPSSA-N
XLogP2.49
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
CID 87504914
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 87505748
N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68581739
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid (CID 142670582) is (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid is Cc1ccc2nc(C(=O)N[C@@H](C(=O)O)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is LMZVBQLFQNKUKI-SOAGJPPSSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-14-11-12-17-16(13-14)21(29-18-9-5-6-10-19(18)30-25(26)27)32-22(28-17)23(33)31-20(24(34)35)15-7-3-2-4-8-15/h2-4,7-8,11-13,18-20H,5-6,9-10H2,1H3,(H,31,33)(H,34,35)(H4,26,27,30)(H,28,29,32)/t18?,19?,20-/m1/s1.
What are the key properties of (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid?
(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 475.55 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 142670582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).