4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine

C12H18ClN3S — CID 80546864

IUPAC4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine
SMILESCSc1nc(Cl)cc(N2CCCC2C(C)C)n1
InChIInChI=1S/C12H18ClN3S/c1-8(2)9-5-4-6-16(9)11-7-10(13)14-12(15-11)17-3/h7-9H,4-6H2,1-3H3
InChIKeyPBTYVDMPQOUDED-UHFFFAOYSA-N
MW271.82 g/mol
LogP3.48
Rot. Bonds3

About 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine

4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine (PubChem CID 80546864) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine
PubChem CID80546864
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine
SMILESCSc1nc(Cl)cc(N2CCCC2C(C)C)n1
InChIInChI=1S/C12H18ClN3S/c1-8(2)9-5-4-6-16(9)11-7-10(13)14-12(15-11)17-3/h7-9H,4-6H2,1-3H3
InChIKeyPBTYVDMPQOUDED-UHFFFAOYSA-N
XLogP3.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-2-yl]methanamine
CID 71643169
1-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]ethanol
CID 121201735
(1R)-1-[(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-2-yl]ethanol
CID 129499743
2-methyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80855816
2-cyclopropyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80959966
4-chloro-6-(3-methoxypiperidin-1-yl)-2-methylsulfanylpyrimidine
CID 102963287
[(3R)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 86329188
tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71648579
6-(2-propan-2-ylpyrrolidin-1-yl)pyridin-2-amine
CID 80652168
5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
CID 114921090
[6-(2-methylpyrrolidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80898992
N-methyl-6-(2-propan-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102718789

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine (CID 80546864) is 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine is CSc1nc(Cl)cc(N2CCCC2C(C)C)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine?
The InChIKey is PBTYVDMPQOUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-8(2)9-5-4-6-16(9)11-7-10(13)14-12(15-11)17-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine?
4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine has a molecular weight of 271.82 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 80546864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).