4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one

C27H27N5O — CID 174564802

IUPAC4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one
SMILES[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C27H27N5O/c1-18(32(2)3)17-23(28)25(33)19-13-15-21(16-14-19)29-27-22-11-7-8-12-24(22)30-26(31-27)20-9-5-4-6-10-20/h4-16,18,28H,17H2,1-3H3,(H,29,30,31)/b28-23+
InChIKeyHARCLTFHMBQHMG-WEMUOSSPSA-N
MW437.55 g/mol
LogP5.58
Rot. Bonds8

About 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one

4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one (PubChem CID 174564802) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one
PubChem CID174564802
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one
SMILES[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C27H27N5O/c1-18(32(2)3)17-23(28)25(33)19-13-15-21(16-14-19)29-27-22-11-7-8-12-24(22)30-26(31-27)20-9-5-4-6-10-20/h4-16,18,28H,17H2,1-3H3,(H,29,30,31)/b28-23+
InChIKeyHARCLTFHMBQHMG-WEMUOSSPSA-N
XLogP5.58
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one
CID 174564801
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
(4R)-4-(dimethylamino)-2-imino-1-[4-[[6-(1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]pentan-1-one
CID 174568979
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
N-(4-ethoxyphenyl)-2-phenylquinazolin-4-amine
CID 2459759
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
N-[4-(2-methylsulfonylethyl)phenyl]-2-phenylquinazolin-4-amine
CID 133398069
2-(4-fluorophenyl)-N-(4-methylphenyl)quinazolin-4-amine
CID 135058525
N-(4-phenoxyphenyl)-2-phenylquinazolin-4-amine
CID 11567274
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
3-methyl-N-[2-[(2-phenylquinazolin-4-yl)amino]ethyl]butanamide
CID 42809222
2-phenyl-N-propan-2-ylquinazolin-4-amine
CID 719252

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one?
The IUPAC name of 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one (CID 174564802) is 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one.
What is the SMILES notation for 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one?
The canonical SMILES for 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one is [H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one?
The InChIKey is HARCLTFHMBQHMG-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H27N5O/c1-18(32(2)3)17-23(28)25(33)19-13-15-21(16-14-19)29-27-22-11-7-8-12-24(22)30-26(31-27)20-9-5-4-6-10-20/h4-16,18,28H,17H2,1-3H3,(H,29,30,31)/b28-23+.
What are the key properties of 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one?
4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one has a molecular weight of 437.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-imino-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]pentan-1-one is sourced from PubChem (CID 174564802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).