4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide

C25H31N7O — CID 87506104

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)N[C@H](C)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H31N7O/c1-15-12-13-19-18(14-15)22(30-20-10-6-7-11-21(20)31-25(26)27)32-23(29-19)24(33)28-16(2)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,20-21H,6-7,10-11H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32)/t16-,20?,21?/m1/s1
InChIKeyOATIIKWVAPUVLG-YMTQGWHGSA-N
MW445.57 g/mol
LogP3.43
Rot. Bonds6

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide (PubChem CID 87506104) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
PubChem CID87506104
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)N[C@H](C)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H31N7O/c1-15-12-13-19-18(14-15)22(30-20-10-6-7-11-21(20)31-25(26)27)32-23(29-19)24(33)28-16(2)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,20-21H,6-7,10-11H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32)/t16-,20?,21?/m1/s1
InChIKeyOATIIKWVAPUVLG-YMTQGWHGSA-N
XLogP3.43
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid
CID 142670582
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
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 87505748
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride
CID 68583452
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide (CID 87506104) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide.
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide is Cc1ccc2nc(C(=O)N[C@H](C)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide?
The InChIKey is OATIIKWVAPUVLG-YMTQGWHGSA-N. The full InChI is InChI=1S/C25H31N7O/c1-15-12-13-19-18(14-15)22(30-20-10-6-7-11-21(20)31-25(26)27)32-23(29-19)24(33)28-16(2)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,20-21H,6-7,10-11H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32)/t16-,20?,21?/m1/s1.
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide is sourced from PubChem (CID 87506104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).