4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide

C23H35N7O — CID 68581712

IUPAC4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCCC(C)(C)C)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H35N7O/c1-14-9-10-16-15(13-14)19(28-17-7-5-6-8-18(17)29-22(24)25)30-20(27-16)21(31)26-12-11-23(2,3)4/h9-10,13,17-18H,5-8,11-12H2,1-4H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t17-,18?/m0/s1
InChIKeyAMKCTENOQZXCQA-ZENAZSQFSA-N
MW425.58 g/mol
LogP3.10
Rot. Bonds6

About 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide (PubChem CID 68581712) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
PubChem CID68581712
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCCC(C)(C)C)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H35N7O/c1-14-9-10-16-15(13-14)19(28-17-7-5-6-8-18(17)29-22(24)25)30-20(27-16)21(31)26-12-11-23(2,3)4/h9-10,13,17-18H,5-8,11-12H2,1-4H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t17-,18?/m0/s1
InChIKeyAMKCTENOQZXCQA-ZENAZSQFSA-N
XLogP3.10
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.10
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-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide with MolForge

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Related Compounds

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
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]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
CID 87542175
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide (CID 68581712) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NCCC(C)(C)C)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide?
The InChIKey is AMKCTENOQZXCQA-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H35N7O/c1-14-9-10-16-15(13-14)19(28-17-7-5-6-8-18(17)29-22(24)25)30-20(27-16)21(31)26-12-11-23(2,3)4/h9-10,13,17-18H,5-8,11-12H2,1-4H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t17-,18?/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide?
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 68581712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).