2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine

C8H7ClN4S — CID 62343480

IUPAC2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine
SMILESCn1cc(Sc2ccnc(Cl)n2)cn1
InChIInChI=1S/C8H7ClN4S/c1-13-5-6(4-11-13)14-7-2-3-10-8(9)12-7/h2-5H,1H3
InChIKeyUGLGHYJEQOXGAP-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.01
Rot. Bonds2

About 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine

2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine (PubChem CID 62343480) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine
PubChem CID62343480
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine
SMILESCn1cc(Sc2ccnc(Cl)n2)cn1
InChIInChI=1S/C8H7ClN4S/c1-13-5-6(4-11-13)14-7-2-3-10-8(9)12-7/h2-5H,1H3
InChIKeyUGLGHYJEQOXGAP-UHFFFAOYSA-N
XLogP2.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine (CID 62343480) is 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine is Cn1cc(Sc2ccnc(Cl)n2)cn1.
What is the InChIKey of 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine?
The InChIKey is UGLGHYJEQOXGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c1-13-5-6(4-11-13)14-7-2-3-10-8(9)12-7/h2-5H,1H3.
What are the key properties of 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine?
2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine has a molecular weight of 226.69 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine is sourced from PubChem (CID 62343480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).