4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine

C11H12ClN5 — CID 80950872

IUPAC4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
SMILESCc1nc(C)n(-c2cc(Cl)nc(C3CC3)n2)n1
InChIInChI=1S/C11H12ClN5/c1-6-13-7(2)17(16-6)10-5-9(12)14-11(15-10)8-3-4-8/h5,8H,3-4H2,1-2H3
InChIKeyWTIUNTUMEIDFEI-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.20
Rot. Bonds2

About 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine

4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine (PubChem CID 80950872) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
PubChem CID80950872
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
SMILESCc1nc(C)n(-c2cc(Cl)nc(C3CC3)n2)n1
InChIInChI=1S/C11H12ClN5/c1-6-13-7(2)17(16-6)10-5-9(12)14-11(15-10)8-3-4-8/h5,8H,3-4H2,1-2H3
InChIKeyWTIUNTUMEIDFEI-UHFFFAOYSA-N
XLogP2.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]hydrazine
CID 80969657
2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine
CID 62480993
4-(6-chloro-2-cyclopropylpyrimidin-4-yl)thiomorpholine
CID 80948108
4-chloro-2-cyclopropyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidine
CID 129380887
4-chloro-2-cyclopropyl-6-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 103536578
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine
CID 63588052
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrazine
CID 61346341
4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazine-2,6-dione
CID 80951742
4-(6-chloro-2-cyclopropylpyrimidin-4-yl)-2-methylmorpholine
CID 80949359
4-chloro-2-cyclopropyl-6-(3-fluoropiperidin-1-yl)pyrimidine
CID 121200880
4-chloro-2-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 80950703
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 80947338

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine (CID 80950872) is 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine is Cc1nc(C)n(-c2cc(Cl)nc(C3CC3)n2)n1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is WTIUNTUMEIDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-6-13-7(2)17(16-6)10-5-9(12)14-11(15-10)8-3-4-8/h5,8H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine?
4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 249.70 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 80950872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).