ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate

C20H17N3O4 — CID 15147510

IUPACethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4/c1-3-27-20(24)17-13(2)21-19(14-9-5-4-6-10-14)22-18(17)15-11-7-8-12-16(15)23(25)26/h4-12H,3H2,1-2H3
InChIKeyXZEFQCXEKWGZDB-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate

ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate (PubChem CID 15147510) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
PubChem CID15147510
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Nameethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4/c1-3-27-20(24)17-13(2)21-19(14-9-5-4-6-10-14)22-18(17)15-11-7-8-12-16(15)23(25)26/h4-12H,3H2,1-2H3
InChIKeyXZEFQCXEKWGZDB-UHFFFAOYSA-N
XLogP4.20
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
2-amino-N,4-dimethyl-6-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 54853757
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
ethyl 4-benzamido-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 1035315
4-ethyl-2-methyl-6-(2-nitrophenyl)pyrimidine-5-carboxylic acid
CID 20982058
CID 154709525
CID 154709525
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate (CID 15147510) is ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccccc2)nc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is XZEFQCXEKWGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-3-27-20(24)17-13(2)21-19(14-9-5-4-6-10-14)22-18(17)15-11-7-8-12-16(15)23(25)26/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 15147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).