2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide

C14H11ClF3N3O2 — CID 137078822

IUPAC2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
SMILESNC(=O)Cc1nc(C(F)(F)F)c(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H11ClF3N3O2/c15-8-3-1-2-7(4-8)5-9-12(14(16,17)18)20-11(6-10(19)22)21-13(9)23/h1-4H,5-6H2,(H2,19,22)(H,20,21,23)
InChIKeyGNWWNORERGXNRO-UHFFFAOYSA-N
MW345.71 g/mol
LogP2.06
Rot. Bonds4

About 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide

2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide (PubChem CID 137078822) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
PubChem CID137078822
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
SMILESNC(=O)Cc1nc(C(F)(F)F)c(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H11ClF3N3O2/c15-8-3-1-2-7(4-8)5-9-12(14(16,17)18)20-11(6-10(19)22)21-13(9)23/h1-4H,5-6H2,(H2,19,22)(H,20,21,23)
InChIKeyGNWWNORERGXNRO-UHFFFAOYSA-N
XLogP2.06
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-oxo-4-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-2-yl]acetamide
CID 137078821
2-[(3-chlorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63611264
2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137151599
5-[(3-chlorophenyl)methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 91380281
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611
5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137045577
5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 66490650
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
2-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 81455928
2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
CID 91634748
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 137150241

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide (CID 137078822) is 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide is NC(=O)Cc1nc(C(F)(F)F)c(Cc2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The InChIKey is GNWWNORERGXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c15-8-3-1-2-7(4-8)5-9-12(14(16,17)18)20-11(6-10(19)22)21-13(9)23/h1-4H,5-6H2,(H2,19,22)(H,20,21,23).
What are the key properties of 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide has a molecular weight of 345.71 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 137078822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).