6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine

C19H16ClN5S — CID 2820652

IUPAC6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2ncc(-c3ccnc(SCc4cccc(Cl)c4)n3)c(C)n2n1
InChIInChI=1S/C19H16ClN5S/c1-12-8-18-22-10-16(13(2)25(18)24-12)17-6-7-21-19(23-17)26-11-14-4-3-5-15(20)9-14/h3-10H,11H2,1-2H3
InChIKeyFOCUAUXPQRFPDZ-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.75
Rot. Bonds4

About 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine

6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine (PubChem CID 2820652) has the molecular formula C19H16ClN5S and a molecular weight of 381.89 g/mol. Its IUPAC name is 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine
PubChem CID2820652
Molecular FormulaC19H16ClN5S
Molecular Weight381.89 g/mol
Exact Mass381.08
IUPAC Name6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2ncc(-c3ccnc(SCc4cccc(Cl)c4)n3)c(C)n2n1
InChIInChI=1S/C19H16ClN5S/c1-12-8-18-22-10-16(13(2)25(18)24-12)17-6-7-21-19(23-17)26-11-14-4-3-5-15(20)9-14/h3-10H,11H2,1-2H3
InChIKeyFOCUAUXPQRFPDZ-UHFFFAOYSA-N
XLogP4.75
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine (CID 2820652) is 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine is Cc1cc2ncc(-c3ccnc(SCc4cccc(Cl)c4)n3)c(C)n2n1.
What is the InChIKey of 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine?
The InChIKey is FOCUAUXPQRFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S/c1-12-8-18-22-10-16(13(2)25(18)24-12)17-6-7-21-19(23-17)26-11-14-4-3-5-15(20)9-14/h3-10H,11H2,1-2H3.
What are the key properties of 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine?
6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine has a molecular weight of 381.89 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2820652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).