ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid

C24H20N4O4 — CID 159272594

IUPACethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1cncnc1-c1ccccc1.O=C(O)c1cncnc1-c1ccccc1
InChIInChI=1S/C13H12N2O2.C11H8N2O2/c1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10;14-11(15)9-6-12-7-13-10(9)8-4-2-1-3-5-8/h3-9H,2H2,1H3;1-7H,(H,14,15)
InChIKeyKXWYVJZWRMPAPT-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.16
Rot. Bonds5

About ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid

ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid (PubChem CID 159272594) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
PubChem CID159272594
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1cncnc1-c1ccccc1.O=C(O)c1cncnc1-c1ccccc1
InChIInChI=1S/C13H12N2O2.C11H8N2O2/c1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10;14-11(15)9-6-12-7-13-10(9)8-4-2-1-3-5-8/h3-9H,2H2,1H3;1-7H,(H,14,15)
InChIKeyKXWYVJZWRMPAPT-UHFFFAOYSA-N
XLogP4.16
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
4-phenylpyrimidine-5-carboxamide
CID 160993699
ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide
CID 157058204
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
5-ethoxycarbonyl-3-hydroxy-2-phenylpyridine-4-carboxylic acid;hydrochloride
CID 131710706
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid
CID 82488490
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid (CID 159272594) is ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid is CCOC(=O)c1cncnc1-c1ccccc1.O=C(O)c1cncnc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid?
The InChIKey is KXWYVJZWRMPAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C11H8N2O2/c1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10;14-11(15)9-6-12-7-13-10(9)8-4-2-1-3-5-8/h3-9H,2H2,1H3;1-7H,(H,14,15).
What are the key properties of ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid?
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 159272594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).