4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine

C12H13ClN4S2 — CID 106715373

IUPAC4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2cc(Cl)nc(C3CSCCS3)n2)cn1
InChIInChI=1S/C12H13ClN4S2/c1-17-6-8(5-14-17)9-4-11(13)16-12(15-9)10-7-18-2-3-19-10/h4-6,10H,2-3,7H2,1H3
InChIKeyIRMOXYOZSZOEQT-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.05
Rot. Bonds2

About 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine

4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine (PubChem CID 106715373) has the molecular formula C12H13ClN4S2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine
PubChem CID106715373
Molecular FormulaC12H13ClN4S2
Molecular Weight312.85 g/mol
Exact Mass312.03
IUPAC Name4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2cc(Cl)nc(C3CSCCS3)n2)cn1
InChIInChI=1S/C12H13ClN4S2/c1-17-6-8(5-14-17)9-4-11(13)16-12(15-9)10-7-18-2-3-19-10/h4-6,10H,2-3,7H2,1H3
InChIKeyIRMOXYOZSZOEQT-UHFFFAOYSA-N
XLogP3.05
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(2,2-dimethylcyclopropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 107925460
4-chloro-2-(2-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715389
4-chloro-2-(1,4-dithian-2-yl)-6-propylpyrimidine
CID 79972992
4-chloro-6-(1-methylpyrazol-4-yl)-2-propylpyrimidine
CID 80945558
4-chloro-6-(1-methylpyrazol-4-yl)-2-(6-methyl-2-pyridinyl)pyrimidine
CID 106715293
1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane
CID 106715363
4-chloro-2-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715379
4-chloro-2-(1-methylpyrazol-4-yl)-6-phenylpyrimidine
CID 43557664
4-chloro-2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715433
4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715370
4-chloro-2-(6-methoxypyrimidin-4-yl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715304
4-chloro-2-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine?
The IUPAC name of 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine (CID 106715373) is 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine?
The canonical SMILES for 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine is Cn1cc(-c2cc(Cl)nc(C3CSCCS3)n2)cn1.
What is the InChIKey of 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine?
The InChIKey is IRMOXYOZSZOEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S2/c1-17-6-8(5-14-17)9-4-11(13)16-12(15-9)10-7-18-2-3-19-10/h4-6,10H,2-3,7H2,1H3.
What are the key properties of 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine?
4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine has a molecular weight of 312.85 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,4-dithian-2-yl)-6-(1-methylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 106715373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).