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

C24H29N7O2 — CID 68582532

IUPAC4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(N[C@H]3CCCCC3N=C(N)N)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C24H29N7O2/c1-14-7-12-18-17(13-14)21(29-19-5-3-4-6-20(19)30-24(25)26)31-22(28-18)23(32)27-15-8-10-16(33-2)11-9-15/h7-13,19-20H,3-6H2,1-2H3,(H,27,32)(H4,25,26,30)(H,28,29,31)/t19-,20?/m0/s1
InChIKeyYDHMTJUMAZFWRL-XJDOXCRVSA-N
MW447.54 g/mol
LogP3.20
Rot. Bonds6

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide (PubChem CID 68582532) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
PubChem CID68582532
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(N[C@H]3CCCCC3N=C(N)N)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C24H29N7O2/c1-14-7-12-18-17(13-14)21(29-19-5-3-4-6-20(19)30-24(25)26)31-22(28-18)23(32)27-15-8-10-16(33-2)11-9-15/h7-13,19-20H,3-6H2,1-2H3,(H,27,32)(H4,25,26,30)(H,28,29,31)/t19-,20?/m0/s1
InChIKeyYDHMTJUMAZFWRL-XJDOXCRVSA-N
XLogP3.20
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide
CID 68582038
N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68581739
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride
CID 68584415
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 87505748
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
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-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride
CID 68583452
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87504848
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride
CID 68581559
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide (CID 68582532) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide is COc1ccc(NC(=O)c2nc(N[C@H]3CCCCC3N=C(N)N)c3cc(C)ccc3n2)cc1.
What is the InChIKey of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide?
The InChIKey is YDHMTJUMAZFWRL-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-14-7-12-18-17(13-14)21(29-19-5-3-4-6-20(19)30-24(25)26)31-22(28-18)23(32)27-15-8-10-16(33-2)11-9-15/h7-13,19-20H,3-6H2,1-2H3,(H,27,32)(H4,25,26,30)(H,28,29,31)/t19-,20?/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide?
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 68582532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).