4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one

C20H19ClFN3O — CID 137235349

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2Cl)nc(NCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H19ClFN3O/c1-13-18(12-15-16(21)8-5-9-17(15)22)24-20(25-19(13)26)23-11-10-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H2,23,24,25,26)
InChIKeyJWSNKCCZLDXAGG-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.12
Rot. Bonds6

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

4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one (PubChem CID 137235349) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
PubChem CID137235349
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2Cl)nc(NCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H19ClFN3O/c1-13-18(12-15-16(21)8-5-9-17(15)22)24-20(25-19(13)26)23-11-10-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H2,23,24,25,26)
InChIKeyJWSNKCCZLDXAGG-UHFFFAOYSA-N
XLogP4.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one (CID 137235349) is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2Cl)nc(NCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one?
The InChIKey is JWSNKCCZLDXAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-13-18(12-15-16(21)8-5-9-17(15)22)24-20(25-19(13)26)23-11-10-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one has a molecular weight of 371.84 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137235349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).