4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile

C17H17N5OS — CID 40657796

IUPAC4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc1N
InChIInChI=1S/C17H17N5OS/c18-10-13-11-20-17(21-15(13)19)24-14(12-6-2-1-3-7-12)16(23)22-8-4-5-9-22/h1-3,6-7,11,14H,4-5,8-9H2,(H2,19,20,21)/t14-/m1/s1
InChIKeyWWQCUBCZJSQICY-CQSZACIVSA-N
MW339.42 g/mol
LogP2.39
Rot. Bonds4

About 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 40657796) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID40657796
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc1N
InChIInChI=1S/C17H17N5OS/c18-10-13-11-20-17(21-15(13)19)24-14(12-6-2-1-3-7-12)16(23)22-8-4-5-9-22/h1-3,6-7,11,14H,4-5,8-9H2,(H2,19,20,21)/t14-/m1/s1
InChIKeyWWQCUBCZJSQICY-CQSZACIVSA-N
XLogP2.39
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739664
4-amino-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylpyrimidine-5-carbonitrile
CID 43028554
4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile
CID 43058452
2-amino-4-(4-chlorophenyl)-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739468
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204
4-amino-2-[(R)-(2-methylphenyl)-phenylmethyl]sulfanylpyrimidine-5-carbonitrile
CID 30834797
2-phenyl-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578511
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
CID 38838066

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile (CID 40657796) is 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc1N.
What is the InChIKey of 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is WWQCUBCZJSQICY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N5OS/c18-10-13-11-20-17(21-15(13)19)24-14(12-6-2-1-3-7-12)16(23)22-8-4-5-9-22/h1-3,6-7,11,14H,4-5,8-9H2,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 339.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 40657796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).