2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

C27H28N4O — CID 126296490

IUPAC2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(-n2cccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C27H28N4O/c1-19-14-15-22(17-20(19)2)30-16-8-11-23(30)18-28-31-26(21-9-4-3-5-10-21)29-25-13-7-6-12-24(25)27(31)32/h6-8,11-18,21H,3-5,9-10H2,1-2H3
InChIKeySFKAHBMFSSVULJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.73
Rot. Bonds4

About 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126296490) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
PubChem CID126296490
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(-n2cccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C27H28N4O/c1-19-14-15-22(17-20(19)2)30-16-8-11-23(30)18-28-31-26(21-9-4-3-5-10-21)29-25-13-7-6-12-24(25)27(31)32/h6-8,11-18,21H,3-5,9-10H2,1-2H3
InChIKeySFKAHBMFSSVULJ-UHFFFAOYSA-N
XLogP5.73
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one
CID 126298872
6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323913
2-cyclohexyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126292118
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126293116
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid
CID 126296511
2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126289240
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285874
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126296490) is 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is Cc1ccc(-n2cccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
The InChIKey is SFKAHBMFSSVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-19-14-15-22(17-20(19)2)30-16-8-11-23(30)18-28-31-26(21-9-4-3-5-10-21)29-25-13-7-6-12-24(25)27(31)32/h6-8,11-18,21H,3-5,9-10H2,1-2H3.
What are the key properties of 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 424.55 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).