2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C16H21ClN4OS — CID 42764684

IUPAC2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCC(=O)N2CCCC2)n1
InChIInChI=1S/C16H21ClN4OS/c1-3-7-20(8-4-2)14-11-13(17)18-16(19-14)23-12-15(22)21-9-5-6-10-21/h3-4,11H,1-2,5-10,12H2
InChIKeyWLLUBMBXMNCVGD-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.02
Rot. Bonds8

About 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 42764684) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID42764684
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCC(=O)N2CCCC2)n1
InChIInChI=1S/C16H21ClN4OS/c1-3-7-20(8-4-2)14-11-13(17)18-16(19-14)23-12-15(22)21-9-5-6-10-21/h3-4,11H,1-2,5-10,12H2
InChIKeyWLLUBMBXMNCVGD-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920
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-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 42764719
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
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42764716
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42768707
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 42764684) is 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is C=CCN(CC=C)c1cc(Cl)nc(SCC(=O)N2CCCC2)n1.
What is the InChIKey of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is WLLUBMBXMNCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-3-7-20(8-4-2)14-11-13(17)18-16(19-14)23-12-15(22)21-9-5-6-10-21/h3-4,11H,1-2,5-10,12H2.
What are the key properties of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 352.89 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 42764684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).