N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide

C23H22FN7O — CID 138475737

IUPACN'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide
SMILESC=N/C(=N\C(CC)c1nc2cccc(F)c2c(=O)n1-c1ccccc1)c1[nH]cnc1NC
InChIInChI=1S/C23H22FN7O/c1-4-16(29-21(26-3)19-20(25-2)28-13-27-19)22-30-17-12-8-11-15(24)18(17)23(32)31(22)14-9-6-5-7-10-14/h5-13,16,25H,3-4H2,1-2H3,(H,27,28)/b29-21-
InChIKeyQTYVAJIUMGHSKN-ANYBSYGZSA-N
MW431.48 g/mol
LogP3.89
Rot. Bonds6

About N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide

N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide (PubChem CID 138475737) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide
PubChem CID138475737
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC NameN'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide
SMILESC=N/C(=N\C(CC)c1nc2cccc(F)c2c(=O)n1-c1ccccc1)c1[nH]cnc1NC
InChIInChI=1S/C23H22FN7O/c1-4-16(29-21(26-3)19-20(25-2)28-13-27-19)22-30-17-12-8-11-15(24)18(17)23(32)31(22)14-9-6-5-7-10-14/h5-13,16,25H,3-4H2,1-2H3,(H,27,28)/b29-21-
InChIKeyQTYVAJIUMGHSKN-ANYBSYGZSA-N
XLogP3.89
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 140814467
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
CID 137205116
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide?
The IUPAC name of N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide (CID 138475737) is N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide.
What is the SMILES notation for N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide?
The canonical SMILES for N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide is C=N/C(=N\C(CC)c1nc2cccc(F)c2c(=O)n1-c1ccccc1)c1[nH]cnc1NC.
What is the InChIKey of N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide?
The InChIKey is QTYVAJIUMGHSKN-ANYBSYGZSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-4-16(29-21(26-3)19-20(25-2)28-13-27-19)22-30-17-12-8-11-15(24)18(17)23(32)31(22)14-9-6-5-7-10-14/h5-13,16,25H,3-4H2,1-2H3,(H,27,28)/b29-21-.
What are the key properties of N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide?
N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide has a molecular weight of 431.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide is sourced from PubChem (CID 138475737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).