ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate

C22H22N4O3 — CID 108777741

IUPACethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-22(28)18-13-25-20(17-6-4-5-14(2)11-17)26-21(18)24-12-15-7-9-16(10-8-15)19(23)27/h4-11,13H,3,12H2,1-2H3,(H2,23,27)(H,24,25,26)
InChIKeyQUEMDIIEQATACT-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.34
Rot. Bonds7

About ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate

ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 108777741) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
PubChem CID108777741
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-22(28)18-13-25-20(17-6-4-5-14(2)11-17)26-21(18)24-12-15-7-9-16(10-8-15)19(23)27/h4-11,13H,3,12H2,1-2H3,(H2,23,27)(H,24,25,26)
InChIKeyQUEMDIIEQATACT-UHFFFAOYSA-N
XLogP3.34
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108777791
ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate
CID 108775013
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
4-[(3-methylanilino)methyl]benzamide
CID 28564307
ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108772254
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108775725
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
2-chloro-4-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628333
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate (CID 108777741) is ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1NCc1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is QUEMDIIEQATACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-29-22(28)18-13-25-20(17-6-4-5-14(2)11-17)26-21(18)24-12-15-7-9-16(10-8-15)19(23)27/h4-11,13H,3,12H2,1-2H3,(H2,23,27)(H,24,25,26).
What are the key properties of ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 108777741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).