methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate

C19H13Cl3N2O2 — CID 134914814

IUPACmethyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nc(C(Cl)(Cl)Cl)nc1-c1ccccc1
InChIInChI=1S/C19H13Cl3N2O2/c1-26-17(25)14-15(12-8-4-2-5-9-12)23-18(19(20,21)22)24-16(14)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyQXOJPOBCCRDUNJ-UHFFFAOYSA-N
MW407.68 g/mol
LogP5.42
Rot. Bonds3

About methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate

methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate (PubChem CID 134914814) has the molecular formula C19H13Cl3N2O2 and a molecular weight of 407.68 g/mol. Its IUPAC name is methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
PubChem CID134914814
Molecular FormulaC19H13Cl3N2O2
Molecular Weight407.68 g/mol
Exact Mass406.00
IUPAC Namemethyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nc(C(Cl)(Cl)Cl)nc1-c1ccccc1
InChIInChI=1S/C19H13Cl3N2O2/c1-26-17(25)14-15(12-8-4-2-5-9-12)23-18(19(20,21)22)24-16(14)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyQXOJPOBCCRDUNJ-UHFFFAOYSA-N
XLogP5.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
methyl 2,4-diphenyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 91926588
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate
CID 121006068
methyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045136
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
CID 131453089
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962
methyl 3-amino-6-chloro-5-phenylpyrazine-2-carboxylate
CID 58870301
methyl 4-methyl-2-[methyl(methylsulfonyl)amino]-6-phenylpyrimidine-5-carboxylate
CID 11151816
methyl acridine-9-carboxylate
CID 21211

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate (CID 134914814) is methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate is COC(=O)c1c(-c2ccccc2)nc(C(Cl)(Cl)Cl)nc1-c1ccccc1.
What is the InChIKey of methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate?
The InChIKey is QXOJPOBCCRDUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O2/c1-26-17(25)14-15(12-8-4-2-5-9-12)23-18(19(20,21)22)24-16(14)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate?
methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate has a molecular weight of 407.68 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 134914814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).