ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate

C22H28N4O3 — CID 42742594

IUPACethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(C)nc1C(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C22H28N4O3/c1-5-17-19(22(28)29-6-2)20(24-16(4)23-17)21(27)26-13-11-25(12-14-26)18-10-8-7-9-15(18)3/h7-10H,5-6,11-14H2,1-4H3
InChIKeyLPOLRXZJTJWVMU-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate

ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate (PubChem CID 42742594) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
PubChem CID42742594
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(C)nc1C(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C22H28N4O3/c1-5-17-19(22(28)29-6-2)20(24-16(4)23-17)21(27)26-13-11-25(12-14-26)18-10-8-7-9-15(18)3/h7-10H,5-6,11-14H2,1-4H3
InChIKeyLPOLRXZJTJWVMU-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-[4-(2-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3550545
(3-ethoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249640
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42742025
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42743347
(6-ethoxyimidazo[1,2-b]pyridazin-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 53166458
ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097511
ethyl 6,7-dimethyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093032
ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
CID 23543991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate (CID 42742594) is ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(C)nc1C(=O)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The InChIKey is LPOLRXZJTJWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-17-19(22(28)29-6-2)20(24-16(4)23-17)21(27)26-13-11-25(12-14-26)18-10-8-7-9-15(18)3/h7-10H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 42742594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).