4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one

C19H23FN4O — CID 142863709

IUPAC4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCCCC2)nc(Cc2ccccc2F)[nH]c1=O
InChIInChI=1S/C19H23FN4O/c20-16-10-6-5-7-13(16)11-17-23-18(15(12-21)19(25)24-17)22-14-8-3-1-2-4-9-14/h5-7,10,12,14,21H,1-4,8-9,11H2,(H2,22,23,24,25)/b21-12+
InChIKeyKTKJHJIOJVPBRS-CIAFOILYSA-N
MW342.42 g/mol
LogP3.63
Rot. Bonds5

About 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one

4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 142863709) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID142863709
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCCCC2)nc(Cc2ccccc2F)[nH]c1=O
InChIInChI=1S/C19H23FN4O/c20-16-10-6-5-7-13(16)11-17-23-18(15(12-21)19(25)24-17)22-14-8-3-1-2-4-9-14/h5-7,10,12,14,21H,1-4,8-9,11H2,(H2,22,23,24,25)/b21-12+
InChIKeyKTKJHJIOJVPBRS-CIAFOILYSA-N
XLogP3.63
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
CID 143871258
2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 143871276
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
4-(cyclopentylamino)-2-[(2-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135994997
ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871263
N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
CID 136504786
4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811106
4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
CID 145129151
4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811112
4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811105
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
5,6-difluoro-2-[(2-fluorophenyl)methyl]-1H-benzimidazole
CID 60979569

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one (CID 142863709) is 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCCCCC2)nc(Cc2ccccc2F)[nH]c1=O.
What is the InChIKey of 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is KTKJHJIOJVPBRS-CIAFOILYSA-N. The full InChI is InChI=1S/C19H23FN4O/c20-16-10-6-5-7-13(16)11-17-23-18(15(12-21)19(25)24-17)22-14-8-3-1-2-4-9-14/h5-7,10,12,14,21H,1-4,8-9,11H2,(H2,22,23,24,25)/b21-12+.
What are the key properties of 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one?
4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 342.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 142863709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).