4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid

C19H15N3O4 — CID 10427877

IUPAC4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C19H15N3O4/c1-2-15-16(19(23)24)17(13-9-6-10-14(11-13)22(25)26)21-18(20-15)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,23,24)
InChIKeyFFBAARAAHYRQFT-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.98
Rot. Bonds5

About 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid

4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 10427877) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
PubChem CID10427877
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C19H15N3O4/c1-2-15-16(19(23)24)17(13-9-6-10-14(11-13)22(25)26)21-18(20-15)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,23,24)
InChIKeyFFBAARAAHYRQFT-UHFFFAOYSA-N
XLogP3.98
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[2-[2-(dimethylamino)ethylamino]ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 10321485
4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
CID 63548439
N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 21077787
N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide
CID 10319811
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
CID 70457279
but-2-enedioic acid;N',N'-dimethyl-N-[[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 70354446
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid (CID 10427877) is 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid is CCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is FFBAARAAHYRQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-2-15-16(19(23)24)17(13-9-6-10-14(11-13)22(25)26)21-18(20-15)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,23,24).
What are the key properties of 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid?
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 10427877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).