4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide

C22H33N7O — CID 68581880

IUPAC4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCCC(C)C)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C22H33N7O/c1-13(2)10-11-25-21(30)20-26-16-9-8-14(3)12-15(16)19(29-20)27-17-6-4-5-7-18(17)28-22(23)24/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H,25,30)(H4,23,24,28)(H,26,27,29)/t17-,18?/m0/s1
InChIKeyAHXJDCQLQCDQKT-ZENAZSQFSA-N
MW411.55 g/mol
LogP2.71
Rot. Bonds7

About 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide (PubChem CID 68581880) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
PubChem CID68581880
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCCC(C)C)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C22H33N7O/c1-13(2)10-11-25-21(30)20-26-16-9-8-14(3)12-15(16)19(29-20)27-17-6-4-5-7-18(17)28-22(23)24/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H,25,30)(H4,23,24,28)(H,26,27,29)/t17-,18?/m0/s1
InChIKeyAHXJDCQLQCDQKT-ZENAZSQFSA-N
XLogP2.71
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.71
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]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide with MolForge

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Related Compounds

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
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-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387
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-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide (CID 68581880) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NCCC(C)C)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide?
The InChIKey is AHXJDCQLQCDQKT-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H33N7O/c1-13(2)10-11-25-21(30)20-26-16-9-8-14(3)12-15(16)19(29-20)27-17-6-4-5-7-18(17)28-22(23)24/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H,25,30)(H4,23,24,28)(H,26,27,29)/t17-,18?/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide?
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.71, 7 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]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide is sourced from PubChem (CID 68581880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).