[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C14H20N4OS — CID 166602561

IUPAC[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCSc1nccc(N2CCC(C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C14H20N4OS/c1-20-14-15-6-4-12(16-14)18-9-5-11(10-18)13(19)17-7-2-3-8-17/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyMZBHPCINOYRIGL-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.65
Rot. Bonds3

About [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166602561) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID166602561
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCSc1nccc(N2CCC(C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C14H20N4OS/c1-20-14-15-6-4-12(16-14)18-9-5-11(10-18)13(19)17-7-2-3-8-17/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyMZBHPCINOYRIGL-UHFFFAOYSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 155975861
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 171328377
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602453
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
6-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602459
[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 93058074
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
1-(2-aminopyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 178108022
4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 70750135
3-methyl-6-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrimidin-4-one
CID 166600731

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 166602561) is [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is CSc1nccc(N2CCC(C(=O)N3CCCC3)C2)n1.
What is the InChIKey of [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MZBHPCINOYRIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-20-14-15-6-4-12(16-14)18-9-5-11(10-18)13(19)17-7-2-3-8-17/h4,6,11H,2-3,5,7-10H2,1H3.
What are the key properties of [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 292.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166602561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).