2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine

C14H22ClN3S — CID 80977949

IUPAC2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C14H22ClN3S/c1-4-18(5-2)8-9-19-14-10(3)12(15)16-13(17-14)11-6-7-11/h11H,4-9H2,1-3H3
InChIKeyLKONSDFEXRZKSF-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.75
Rot. Bonds7

About 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine

2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine (PubChem CID 80977949) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
PubChem CID80977949
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C14H22ClN3S/c1-4-18(5-2)8-9-19-14-10(3)12(15)16-13(17-14)11-6-7-11/h11H,4-9H2,1-3H3
InChIKeyLKONSDFEXRZKSF-UHFFFAOYSA-N
XLogP3.75
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-2-ethyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 44375517
4-Chloro-2-cyclopropyl-5-methyl-6-(methylthio)pyrimidine
CID 80977486
6-chloro-N,2,5-trimethyl-N-(thiolan-3-yl)pyrimidin-4-amine
CID 63728069
4-Chloro-5-methyl-6-(2-methylpropylsulfanyl)pyrimidine
CID 63728391
4-Chloro-2,5-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine
CID 63728392
4-Butan-2-ylsulfanyl-6-chloro-5-methylpyrimidine
CID 63728551
4-Butan-2-ylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63728552
4-Chloro-6-ethylsulfanyl-5-methylpyrimidine
CID 63728556
4-Chloro-6-ethylsulfanyl-2,5-dimethylpyrimidine
CID 63728557
4-Tert-butylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63728562
4-Chloro-5-methyl-6-propylsulfanylpyrimidine
CID 63728713
4-Chloro-2,5-dimethyl-6-propylsulfanylpyrimidine
CID 63728714

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine (CID 80977949) is 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine is CCN(CC)CCSc1nc(C2CC2)nc(Cl)c1C.
What is the InChIKey of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
The InChIKey is LKONSDFEXRZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-4-18(5-2)8-9-19-14-10(3)12(15)16-13(17-14)11-6-7-11/h11H,4-9H2,1-3H3.
What are the key properties of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine has a molecular weight of 299.87 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 80977949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).