2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

C17H19FN4O2 — CID 143871190

IUPAC2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCOC2)nc(Cc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C17H19FN4O2/c18-12-5-3-11(4-6-12)8-15-21-16(14(9-19)17(23)22-15)20-13-2-1-7-24-10-13/h3-6,9,13,19H,1-2,7-8,10H2,(H2,20,21,22,23)/b19-9+
InChIKeyFOIUUDUDSLGORC-DJKKODMXSA-N
MW330.36 g/mol
LogP2.09
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871190) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871190
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCOC2)nc(Cc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C17H19FN4O2/c18-12-5-3-11(4-6-12)8-15-21-16(14(9-19)17(23)22-15)20-13-2-1-7-24-10-13/h3-6,9,13,19H,1-2,7-8,10H2,(H2,20,21,22,23)/b19-9+
InChIKeyFOIUUDUDSLGORC-DJKKODMXSA-N
XLogP2.09
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (CID 143871190) is 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCCOC2)nc(Cc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is FOIUUDUDSLGORC-DJKKODMXSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-12-5-3-11(4-6-12)8-15-21-16(14(9-19)17(23)22-15)20-13-2-1-7-24-10-13/h3-6,9,13,19H,1-2,7-8,10H2,(H2,20,21,22,23)/b19-9+.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 330.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).