ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate

C20H19N3O2 — CID 830370

IUPACethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(C)cc1
InChIInChI=1S/C20H19N3O2/c1-3-25-20(24)17-13-21-18(15-7-5-4-6-8-15)23-19(17)22-16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyPLBKNTHLKJOSGU-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.37
Rot. Bonds5

About ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 830370) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
PubChem CID830370
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Nameethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(C)cc1
InChIInChI=1S/C20H19N3O2/c1-3-25-20(24)17-13-21-18(15-7-5-4-6-8-15)23-19(17)22-16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyPLBKNTHLKJOSGU-UHFFFAOYSA-N
XLogP4.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[(3r,4r)-3-Aminotetrahydro-2h-Pyran-4-Yl]amino}-4-[(4-Methylphenyl)amino]pyrimidine-5-Carboxamide
CID 46865656
4-[(4-{2-[(2,2-Dimethylpropyl)amino]-2-Oxoethyl}phenyl)amino]-2-Phenylpyrimidine-5-Carboxamide
CID 71741428
Gsk143
CID 124037380
Ethyl 2-(phenylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808617
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
4-(Benzylamino)-2-(4-morpholinophenylamino)pyrimidine-5-carboxamide
CID 9801356
2-(2-Aminoethylamino)-4-(p-tolylamino)pyrimidine-5-carboxamide
CID 12017518
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide
CID 56676482
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-{[4-(dimethylamino)phenyl]amino}-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 662147
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(phenethylamino)pyrimidine-5-carboxylate
CID 663159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate (CID 830370) is ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is PLBKNTHLKJOSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-25-20(24)17-13-21-18(15-7-5-4-6-8-15)23-19(17)22-16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 830370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).