6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine

C14H13ClFN5O — CID 135195528

IUPAC6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
SMILESCOC1C=C(c2cc(Cl)ccc2-n2cc(CF)nn2)NC=N1
InChIInChI=1S/C14H13ClFN5O/c1-22-14-5-12(17-8-18-14)11-4-9(15)2-3-13(11)21-7-10(6-16)19-20-21/h2-5,7-8,14H,6H2,1H3,(H,17,18)
InChIKeyOJFHIBNODVZVLM-UHFFFAOYSA-N
MW321.74 g/mol
LogP2.34
Rot. Bonds4

About 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine

6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine (PubChem CID 135195528) has the molecular formula C14H13ClFN5O and a molecular weight of 321.74 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
PubChem CID135195528
Molecular FormulaC14H13ClFN5O
Molecular Weight321.74 g/mol
Exact Mass321.08
IUPAC Name6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
SMILESCOC1C=C(c2cc(Cl)ccc2-n2cc(CF)nn2)NC=N1
InChIInChI=1S/C14H13ClFN5O/c1-22-14-5-12(17-8-18-14)11-4-9(15)2-3-13(11)21-7-10(6-16)19-20-21/h2-5,7-8,14H,6H2,1H3,(H,17,18)
InChIKeyOJFHIBNODVZVLM-UHFFFAOYSA-N
XLogP2.34
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
The IUPAC name of 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine (CID 135195528) is 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
The canonical SMILES for 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine is COC1C=C(c2cc(Cl)ccc2-n2cc(CF)nn2)NC=N1.
What is the InChIKey of 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
The InChIKey is OJFHIBNODVZVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O/c1-22-14-5-12(17-8-18-14)11-4-9(15)2-3-13(11)21-7-10(6-16)19-20-21/h2-5,7-8,14H,6H2,1H3,(H,17,18).
What are the key properties of 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine has a molecular weight of 321.74 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine is sourced from PubChem (CID 135195528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).