2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C14H16FN3O2 — CID 135612114

IUPAC2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCc2ccc(F)cc2)[nH]c(=O)c1CCO
InChIInChI=1S/C14H16FN3O2/c1-9-12(6-7-19)13(20)18-14(17-9)16-8-10-2-4-11(15)5-3-10/h2-5,19H,6-8H2,1H3,(H2,16,17,18,20)
InChIKeyCAYLQEFEWCLLFJ-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.36
Rot. Bonds5

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

2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135612114) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135612114
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCc2ccc(F)cc2)[nH]c(=O)c1CCO
InChIInChI=1S/C14H16FN3O2/c1-9-12(6-7-19)13(20)18-14(17-9)16-8-10-2-4-11(15)5-3-10/h2-5,19H,6-8H2,1H3,(H2,16,17,18,20)
InChIKeyCAYLQEFEWCLLFJ-UHFFFAOYSA-N
XLogP1.36
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 135612114) is 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(NCc2ccc(F)cc2)[nH]c(=O)c1CCO.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CAYLQEFEWCLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-9-12(6-7-19)13(20)18-14(17-9)16-8-10-2-4-11(15)5-3-10/h2-5,19H,6-8H2,1H3,(H2,16,17,18,20).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 277.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135612114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).