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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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).