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

C16H19N5O4S2 — CID 135413939

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C16H19N5O4S2/c17-13-9-14(22)20-16(19-13)26-10-15(23)18-11-3-5-12(6-4-11)27(24,25)21-7-1-2-8-21/h3-6,9H,1-2,7-8,10H2,(H,18,23)(H3,17,19,20,22)
InChIKeyAAKHJCWKRWWLTR-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.87
Rot. Bonds6

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

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 135413939) has the molecular formula C16H19N5O4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID135413939
Molecular FormulaC16H19N5O4S2
Molecular Weight409.49 g/mol
Exact Mass409.09
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C16H19N5O4S2/c17-13-9-14(22)20-16(19-13)26-10-15(23)18-11-3-5-12(6-4-11)27(24,25)21-7-1-2-8-21/h3-6,9H,1-2,7-8,10H2,(H,18,23)(H3,17,19,20,22)
InChIKeyAAKHJCWKRWWLTR-UHFFFAOYSA-N
XLogP0.87
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 23876099
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 135454734
N-(4-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135492738
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 135449653
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4870004
2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide
CID 136834711
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1140739
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 135413939) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is AAKHJCWKRWWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S2/c17-13-9-14(22)20-16(19-13)26-10-15(23)18-11-3-5-12(6-4-11)27(24,25)21-7-1-2-8-21/h3-6,9H,1-2,7-8,10H2,(H,18,23)(H3,17,19,20,22).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 409.49 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135413939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).