2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide

C11H17ClN4OS — CID 114235213

IUPAC2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide
SMILESCCCNc1ncc(Cl)c(SCC(=O)N(C)C)n1
InChIInChI=1S/C11H17ClN4OS/c1-4-5-13-11-14-6-8(12)10(15-11)18-7-9(17)16(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyLIRHBWZCVGUNCC-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.13
Rot. Bonds6

About 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide

2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide (PubChem CID 114235213) has the molecular formula C11H17ClN4OS and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide
PubChem CID114235213
Molecular FormulaC11H17ClN4OS
Molecular Weight288.80 g/mol
Exact Mass288.08
IUPAC Name2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide
SMILESCCCNc1ncc(Cl)c(SCC(=O)N(C)C)n1
InChIInChI=1S/C11H17ClN4OS/c1-4-5-13-11-14-6-8(12)10(15-11)18-7-9(17)16(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyLIRHBWZCVGUNCC-UHFFFAOYSA-N
XLogP2.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine
CID 80883328
3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83118369
methyl 2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80777905
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N,N-dimethylacetamide
CID 80779606
5-chloro-N-propyl-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886409
5-chloro-4-(2-fluorophenyl)sulfanyl-N-propylpyrimidin-2-amine
CID 80884181
5-chloro-2-N,4-N,4-N-tripropylpyrimidine-2,4-diamine
CID 80764996
5-chloro-4-piperidin-1-yl-N-propylpyrimidin-2-amine
CID 80764211
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]-propylamino]-N,N-dimethylacetamide
CID 80806625
5-chloro-4-(2-methylfuran-3-yl)sulfanyl-N-propylpyrimidin-2-amine
CID 114001357
1-[5-chloro-2-(propylamino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 80779212
4-(3-bromophenyl)sulfanyl-5-chloro-N-propylpyrimidin-2-amine
CID 80888876

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide (CID 114235213) is 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide is CCCNc1ncc(Cl)c(SCC(=O)N(C)C)n1.
What is the InChIKey of 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is LIRHBWZCVGUNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4OS/c1-4-5-13-11-14-6-8(12)10(15-11)18-7-9(17)16(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide?
2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 288.80 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114235213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).