ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate

C22H18ClN5O2 — CID 139227987

IUPACethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-n2cc(-c3ccccc3)nn2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5O2/c1-3-30-21(29)19-14(2)24-22(25-20(19)16-9-11-17(23)12-10-16)28-13-18(26-27-28)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyYEJPPVKYPSQLDH-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.53
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 139227987) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate
PubChem CID139227987
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Nameethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-n2cc(-c3ccccc3)nn2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5O2/c1-3-30-21(29)19-14(2)24-22(25-20(19)16-9-11-17(23)12-10-16)28-13-18(26-27-28)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyYEJPPVKYPSQLDH-UHFFFAOYSA-N
XLogP4.53
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627503
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 166611307
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 166611298
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate (CID 139227987) is ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-n2cc(-c3ccccc3)nn2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is YEJPPVKYPSQLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-3-30-21(29)19-14(2)24-22(25-20(19)16-9-11-17(23)12-10-16)28-13-18(26-27-28)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 139227987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).