N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

C25H29N7O3 — CID 87505012

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29N7O3/c1-14-6-8-17-16(10-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-12-15-7-9-20-21(11-15)35-13-34-20/h6-11,18-19H,2-5,12-13H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32)
InChIKeyOPJMWFPCMQRWJA-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.59
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (PubChem CID 87505012) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
PubChem CID87505012
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29N7O3/c1-14-6-8-17-16(10-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-12-15-7-9-20-21(11-15)35-13-34-20/h6-11,18-19H,2-5,12-13H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32)
InChIKeyOPJMWFPCMQRWJA-UHFFFAOYSA-N
XLogP2.59
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide with MolForge

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Related Compounds

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214
N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 161121278
4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide
CID 16661074
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-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide
CID 87543250
2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 68581555

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (CID 87505012) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The InChIKey is OPJMWFPCMQRWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-14-6-8-17-16(10-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-12-15-7-9-20-21(11-15)35-13-34-20/h6-11,18-19H,2-5,12-13H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 87505012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).