2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide

C12H9ClF3N5O2S — CID 135416939

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H9ClF3N5O2S/c13-6-1-5(12(14,15)16)3-18-10(6)20-9(23)4-24-11-19-7(17)2-8(22)21-11/h1-3H,4H2,(H,18,20,23)(H3,17,19,21,22)
InChIKeyUIOAAEXLDAKFDE-UHFFFAOYSA-N
MW379.75 g/mol
LogP2.15
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 135416939) has the molecular formula C12H9ClF3N5O2S and a molecular weight of 379.75 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID135416939
Molecular FormulaC12H9ClF3N5O2S
Molecular Weight379.75 g/mol
Exact Mass379.01
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H9ClF3N5O2S/c13-6-1-5(12(14,15)16)3-18-10(6)20-9(23)4-24-11-19-7(17)2-8(22)21-11/h1-3H,4H2,(H,18,20,23)(H3,17,19,21,22)
InChIKeyUIOAAEXLDAKFDE-UHFFFAOYSA-N
XLogP2.15
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide with MolForge

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Related Compounds

1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 1473895
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
N-(5-chloropyridin-2-yl)-2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135468959
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1H-pyrrole-2,5-dione
CID 1486292
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2386457
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2484295
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide
CID 2773479
2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide
CID 3871588
N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3997484
N-(5-chloropyridin-2-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135473409
N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pivalamide
CID 885766

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 135416939) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is UIOAAEXLDAKFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O2S/c13-6-1-5(12(14,15)16)3-18-10(6)20-9(23)4-24-11-19-7(17)2-8(22)21-11/h1-3H,4H2,(H,18,20,23)(H3,17,19,21,22).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 379.75 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 135416939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).