4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile

C18H12ClN3O — CID 1480507

IUPAC4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)cc1
InChIInChI=1S/C18H12ClN3O/c1-23-14-9-7-12(8-10-14)16-15(11-20)17(19)22-18(21-16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyGVCAJCMWYITQHP-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.34
Rot. Bonds3

About 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile

4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile (PubChem CID 1480507) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
PubChem CID1480507
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)cc1
InChIInChI=1S/C18H12ClN3O/c1-23-14-9-7-12(8-10-14)16-15(11-20)17(19)22-18(21-16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyGVCAJCMWYITQHP-UHFFFAOYSA-N
XLogP4.34
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile (CID 1480507) is 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile is COc1ccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)cc1.
What is the InChIKey of 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is GVCAJCMWYITQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c1-23-14-9-7-12(8-10-14)16-15(11-20)17(19)22-18(21-16)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile?
4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 321.77 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1480507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).