4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine

C18H13ClN6 — CID 2801876

IUPAC4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine
SMILESCc1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H13ClN6/c1-12-20-11-16(17(21-12)13-6-5-7-14(19)10-13)18-22-23-24-25(18)15-8-3-2-4-9-15/h2-11H,1H3
InChIKeyHCVYAYZHZGJYTC-UHFFFAOYSA-N
MW348.80 g/mol
LogP3.75
Rot. Bonds3

About 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine

4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine (PubChem CID 2801876) has the molecular formula C18H13ClN6 and a molecular weight of 348.80 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine
PubChem CID2801876
Molecular FormulaC18H13ClN6
Molecular Weight348.80 g/mol
Exact Mass348.09
IUPAC Name4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine
SMILESCc1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H13ClN6/c1-12-20-11-16(17(21-12)13-6-5-7-14(19)10-13)18-22-23-24-25(18)15-8-3-2-4-9-15/h2-11H,1H3
InChIKeyHCVYAYZHZGJYTC-UHFFFAOYSA-N
XLogP3.75
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine?
The IUPAC name of 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine (CID 2801876) is 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine?
The canonical SMILES for 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine is Cc1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine?
The InChIKey is HCVYAYZHZGJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6/c1-12-20-11-16(17(21-12)13-6-5-7-14(19)10-13)18-22-23-24-25(18)15-8-3-2-4-9-15/h2-11H,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine?
4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine has a molecular weight of 348.80 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-methyl-5-(1-phenyltetrazol-5-yl)pyrimidine is sourced from PubChem (CID 2801876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).