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

C20H27FN6O — CID 87542175

IUPAC4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
SMILESC/C(N)=N\C1CCCC[C@@H]1Nc1nc(C(=O)NCCF)nc2ccc(C)cc12
InChIInChI=1S/C20H27FN6O/c1-12-7-8-15-14(11-12)18(27-19(25-15)20(28)23-10-9-21)26-17-6-4-3-5-16(17)24-13(2)22/h7-8,11,16-17H,3-6,9-10H2,1-2H3,(H2,22,24)(H,23,28)(H,25,26,27)/t16?,17-/m0/s1
InChIKeyZWXSPGKTRCLRMQ-DJNXLDHESA-N
MW386.48 g/mol
LogP2.74
Rot. Bonds6

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

4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide (PubChem CID 87542175) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
PubChem CID87542175
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
SMILESC/C(N)=N\C1CCCC[C@@H]1Nc1nc(C(=O)NCCF)nc2ccc(C)cc12
InChIInChI=1S/C20H27FN6O/c1-12-7-8-15-14(11-12)18(27-19(25-15)20(28)23-10-9-21)26-17-6-4-3-5-16(17)24-13(2)22/h7-8,11,16-17H,3-6,9-10H2,1-2H3,(H2,22,24)(H,23,28)(H,25,26,27)/t16?,17-/m0/s1
InChIKeyZWXSPGKTRCLRMQ-DJNXLDHESA-N
XLogP2.74
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
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-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide with MolForge

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Related Compounds

4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
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-[[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
4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
CID 16660764
4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68695050
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide (CID 87542175) is 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide is C/C(N)=N\C1CCCC[C@@H]1Nc1nc(C(=O)NCCF)nc2ccc(C)cc12.
What is the InChIKey of 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide?
The InChIKey is ZWXSPGKTRCLRMQ-DJNXLDHESA-N. The full InChI is InChI=1S/C20H27FN6O/c1-12-7-8-15-14(11-12)18(27-19(25-15)20(28)23-10-9-21)26-17-6-4-3-5-16(17)24-13(2)22/h7-8,11,16-17H,3-6,9-10H2,1-2H3,(H2,22,24)(H,23,28)(H,25,26,27)/t16?,17-/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide?
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 87542175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).