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

C14H10Cl2F3N3O2 — CID 137003957

IUPAC2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
SMILESNC(=O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H10Cl2F3N3O2/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)21-11(5-10(20)23)22-13(7)24/h1-2,4H,3,5H2,(H2,20,23)(H,21,22,24)
InChIKeyNUNPGKWNWVUMRW-UHFFFAOYSA-N
MW380.15 g/mol
LogP2.71
Rot. Bonds4

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

2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide (PubChem CID 137003957) has the molecular formula C14H10Cl2F3N3O2 and a molecular weight of 380.15 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
PubChem CID137003957
Molecular FormulaC14H10Cl2F3N3O2
Molecular Weight380.15 g/mol
Exact Mass379.01
IUPAC Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
SMILESNC(=O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H10Cl2F3N3O2/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)21-11(5-10(20)23)22-13(7)24/h1-2,4H,3,5H2,(H2,20,23)(H,21,22,24)
InChIKeyNUNPGKWNWVUMRW-UHFFFAOYSA-N
XLogP2.71
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide (CID 137003957) is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide is NC(=O)Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The InChIKey is NUNPGKWNWVUMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O2/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)21-11(5-10(20)23)22-13(7)24/h1-2,4H,3,5H2,(H2,20,23)(H,21,22,24).
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide has a molecular weight of 380.15 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 137003957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).