2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one

C18H15FN4O — CID 167858892

IUPAC2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESCc1cc(F)ccc1NCc1cc(=O)n2c(nc3ccccc32)[nH]1
InChIInChI=1S/C18H15FN4O/c1-11-8-12(19)6-7-14(11)20-10-13-9-17(24)23-16-5-3-2-4-15(16)22-18(23)21-13/h2-9,20H,10H2,1H3,(H,21,22)
InChIKeyJTWQLONOHDHNOJ-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.24
Rot. Bonds3

About 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one

2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 167858892) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
PubChem CID167858892
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESCc1cc(F)ccc1NCc1cc(=O)n2c(nc3ccccc32)[nH]1
InChIInChI=1S/C18H15FN4O/c1-11-8-12(19)6-7-14(11)20-10-13-9-17(24)23-16-5-3-2-4-15(16)22-18(23)21-13/h2-9,20H,10H2,1H3,(H,21,22)
InChIKeyJTWQLONOHDHNOJ-UHFFFAOYSA-N
XLogP3.24
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031822
2-(2-ethylbenzimidazol-1-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 26286960
2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
CID 2380303
4-fluoro-2-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]aniline
CID 167757454
N-(4-fluoro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135732855
N-(4-chloro-2-methylphenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326110
7-[(4-fluoro-2-methylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458961
N-[(1-ethylpyrrol-2-yl)methyl]-4-fluoro-2-methylaniline
CID 66413254
1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one
CID 614507
4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115685525
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
N-[(2,6-dichlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 29043434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
The IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one (CID 167858892) is 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one.
What is the SMILES notation for 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
The canonical SMILES for 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one is Cc1cc(F)ccc1NCc1cc(=O)n2c(nc3ccccc32)[nH]1.
What is the InChIKey of 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
The InChIKey is JTWQLONOHDHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-11-8-12(19)6-7-14(11)20-10-13-9-17(24)23-16-5-3-2-4-15(16)22-18(23)21-13/h2-9,20H,10H2,1H3,(H,21,22).
What are the key properties of 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one has a molecular weight of 322.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylanilino)methyl]-1H-pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 167858892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).