4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine

C17H21ClN2S — CID 80971056

IUPAC4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine
SMILESCCCc1nc(Cl)c(C)c(SCc2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H21ClN2S/c1-5-6-15-19-16(18)13(4)17(20-15)21-10-14-8-11(2)7-12(3)9-14/h7-9H,5-6,10H2,1-4H3
InChIKeyYNYWJFJDPJUXTG-UHFFFAOYSA-N
MW320.89 g/mol
LogP5.30
Rot. Bonds5

About 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine

4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine (PubChem CID 80971056) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine
PubChem CID80971056
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine
SMILESCCCc1nc(Cl)c(C)c(SCc2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H21ClN2S/c1-5-6-15-19-16(18)13(4)17(20-15)21-10-14-8-11(2)7-12(3)9-14/h7-9H,5-6,10H2,1-4H3
InChIKeyYNYWJFJDPJUXTG-UHFFFAOYSA-N
XLogP5.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.89
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine
CID 80995681
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine
CID 80978525
4-chloro-6-(2,4-difluorophenyl)-5-methyl-2-propylpyrimidine
CID 80974834
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine
CID 80970894
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63731221
6-chloro-N-(3,5-difluorophenyl)-5-methyl-2-propylpyrimidin-4-amine
CID 80970481
4-chloro-6-(2-fluoro-5-methylphenyl)-5-methyl-2-propylpyrimidine
CID 80975531
4-chloro-6-(2,4-dichlorophenyl)-5-methyl-2-propylpyrimidine
CID 80975712
3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylbutan-1-ol
CID 80978719
6-[(2-chlorophenyl)methylsulfanyl]-N,5-dimethyl-2-propylpyrimidin-4-amine
CID 103291510
4-(3-bromophenyl)sulfanyl-6-chloro-5-methyl-2-propylpyrimidine
CID 80978438
4-chloro-5-methyl-2-propyl-6-(2,4,5-trimethylphenyl)pyrimidine
CID 80974938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine?
The IUPAC name of 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine (CID 80971056) is 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine.
What is the SMILES notation for 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine?
The canonical SMILES for 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine is CCCc1nc(Cl)c(C)c(SCc2cc(C)cc(C)c2)n1.
What is the InChIKey of 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine?
The InChIKey is YNYWJFJDPJUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-5-6-15-19-16(18)13(4)17(20-15)21-10-14-8-11(2)7-12(3)9-14/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine?
4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine has a molecular weight of 320.89 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine is sourced from PubChem (CID 80971056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).