4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine

C14H12ClN5O — CID 62320132

IUPAC4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine
SMILESCOCc1cc(Cl)nc(-c2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C14H12ClN5O/c1-21-9-10-7-13(15)18-14(17-10)12-8-16-20(19-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyDJRXUAXLYIHBAH-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.52
Rot. Bonds4

About 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine

4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine (PubChem CID 62320132) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine
PubChem CID62320132
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine
SMILESCOCc1cc(Cl)nc(-c2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C14H12ClN5O/c1-21-9-10-7-13(15)18-14(17-10)12-8-16-20(19-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyDJRXUAXLYIHBAH-UHFFFAOYSA-N
XLogP2.52
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine?
The IUPAC name of 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine (CID 62320132) is 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine?
The canonical SMILES for 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine is COCc1cc(Cl)nc(-c2cnn(-c3ccccc3)n2)n1.
What is the InChIKey of 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine?
The InChIKey is DJRXUAXLYIHBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-21-9-10-7-13(15)18-14(17-10)12-8-16-20(19-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine?
4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine has a molecular weight of 301.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(methoxymethyl)-2-(2-phenyltriazol-4-yl)pyrimidine is sourced from PubChem (CID 62320132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).