2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide

C12H10ClFN4O2S — CID 135458586

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2Cl)n1
InChIInChI=1S/C12H10ClFN4O2S/c13-7-3-6(14)1-2-8(7)16-11(20)5-21-12-17-9(15)4-10(19)18-12/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyCWQWKRLPIIFHSZ-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.88
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 135458586) has the molecular formula C12H10ClFN4O2S and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
PubChem CID135458586
Molecular FormulaC12H10ClFN4O2S
Molecular Weight328.76 g/mol
Exact Mass328.02
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2Cl)n1
InChIInChI=1S/C12H10ClFN4O2S/c13-7-3-6(14)1-2-8(7)16-11(20)5-21-12-17-9(15)4-10(19)18-12/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyCWQWKRLPIIFHSZ-UHFFFAOYSA-N
XLogP1.88
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 135453641
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 135516370
N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135956095
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 135442475
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
N-(2,4-dichlorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684701
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 43301227
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 135514872

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide (CID 135458586) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is CWQWKRLPIIFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O2S/c13-7-3-6(14)1-2-8(7)16-11(20)5-21-12-17-9(15)4-10(19)18-12/h1-4H,5H2,(H,16,20)(H3,15,17,18,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 328.76 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 135458586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).