2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C14H21ClN4OS — CID 42753920

IUPAC2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)N2CCCC2)n1
InChIInChI=1S/C14H21ClN4OS/c1-3-18(4-2)12-9-11(15)16-14(17-12)21-10-13(20)19-7-5-6-8-19/h9H,3-8,10H2,1-2H3
InChIKeyNKMSHQJZMPSGON-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 42753920) has the molecular formula C14H21ClN4OS and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID42753920
Molecular FormulaC14H21ClN4OS
Molecular Weight328.87 g/mol
Exact Mass328.11
IUPAC Name2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)N2CCCC2)n1
InChIInChI=1S/C14H21ClN4OS/c1-3-18(4-2)12-9-11(15)16-14(17-12)21-10-13(20)19-7-5-6-8-19/h9H,3-8,10H2,1-2H3
InChIKeyNKMSHQJZMPSGON-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 42753919
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42764684
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
CID 3983689
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 4647650
2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 42753991
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 42764719
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 42753920) is 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is CCN(CC)c1cc(Cl)nc(SCC(=O)N2CCCC2)n1.
What is the InChIKey of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is NKMSHQJZMPSGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4OS/c1-3-18(4-2)12-9-11(15)16-14(17-12)21-10-13(20)19-7-5-6-8-19/h9H,3-8,10H2,1-2H3.
What are the key properties of 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 328.87 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 42753920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).