N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

C23H33N7O — CID 68583981

IUPACN-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCC3CCCC3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H33N7O/c1-14-10-11-17-16(12-14)20(28-18-8-4-5-9-19(18)29-23(24)25)30-21(27-17)22(31)26-13-15-6-2-3-7-15/h10-12,15,18-19H,2-9,13H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t18-,19?/m0/s1
InChIKeyOTDWGCCFFYXNHA-OYKVQYDMSA-N
MW423.57 g/mol
LogP2.85
Rot. Bonds6

About N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (PubChem CID 68583981) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
PubChem CID68583981
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC NameN-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCC3CCCC3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H33N7O/c1-14-10-11-17-16(12-14)20(28-18-8-4-5-9-19(18)29-23(24)25)30-21(27-17)22(31)26-13-15-6-2-3-7-15/h10-12,15,18-19H,2-9,13H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t18-,19?/m0/s1
InChIKeyOTDWGCCFFYXNHA-OYKVQYDMSA-N
XLogP2.85
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 52.85
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 N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
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-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68694782
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (CID 68583981) is N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NCC3CCCC3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The InChIKey is OTDWGCCFFYXNHA-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H33N7O/c1-14-10-11-17-16(12-14)20(28-18-8-4-5-9-19(18)29-23(24)25)30-21(27-17)22(31)26-13-15-6-2-3-7-15/h10-12,15,18-19H,2-9,13H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t18-,19?/m0/s1.
What are the key properties of N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 68583981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).