2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C12H10Cl2N4O2S — CID 135456219

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H10Cl2N4O2S/c13-7-2-1-6(3-8(7)14)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)
InChIKeyQAYWHHSSEGLLME-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.39
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 135456219) has the molecular formula C12H10Cl2N4O2S and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID135456219
Molecular FormulaC12H10Cl2N4O2S
Molecular Weight345.21 g/mol
Exact Mass343.99
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H10Cl2N4O2S/c13-7-2-1-6(3-8(7)14)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)
InChIKeyQAYWHHSSEGLLME-UHFFFAOYSA-N
XLogP2.39
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-(3,4-dichloroanilino)-1H-pyrimidin-4-one
CID 135400927
N-(4-chlorophenyl)-2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135461905
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate
CID 873462
N-(4-chlorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135442547
(2Z)-N-(3,4-dichlorophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 661493
N-(3-chloro-4-fluorophenyl)-2-[(4-hydroxy-2-pyrimidinyl)thio]acetamide
CID 973107
N-(3-chlorophenyl)-3-methyl-2-(methylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxamide hydrobromide
CID 2936824
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 135401487
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 135401621
2-[(6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)thio]-N-(2,3-dichlorophenyl)acetamide
CID 135421166
N-(4-chloro-2-fluorophenyl)-2-(4-hydroxy-6-oxo-1-propylpyrimidin-2-yl)sulfanylacetamide
CID 135543441

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 135456219) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is QAYWHHSSEGLLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2S/c13-7-2-1-6(3-8(7)14)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-(3,4-dichlorophenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 345.21 g/mol, XLogP of 2.39, 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-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 135456219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).