ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate

C27H35N5O4 — CID 42743415

IUPACethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C27H35N5O4/c1-4-36-26(34)22-23(20-11-7-5-8-12-20)28-19(3)29-24(22)25(33)31-15-16-32(18(2)17-31)27(35)30-21-13-9-6-10-14-21/h5,7-8,11-12,18,21H,4,6,9-10,13-17H2,1-3H3,(H,30,35)
InChIKeyAYBRCFSEGPNYHY-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.82
Rot. Bonds5

About ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 42743415) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID42743415
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Nameethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C27H35N5O4/c1-4-36-26(34)22-23(20-11-7-5-8-12-20)28-19(3)29-24(22)25(33)31-15-16-32(18(2)17-31)27(35)30-21-13-9-6-10-14-21/h5,7-8,11-12,18,21H,4,6,9-10,13-17H2,1-3H3,(H,30,35)
InChIKeyAYBRCFSEGPNYHY-UHFFFAOYSA-N
XLogP3.82
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-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 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3968772
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (CID 42743415) is ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C)C2)nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is AYBRCFSEGPNYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-4-36-26(34)22-23(20-11-7-5-8-12-20)28-19(3)29-24(22)25(33)31-15-16-32(18(2)17-31)27(35)30-21-13-9-6-10-14-21/h5,7-8,11-12,18,21H,4,6,9-10,13-17H2,1-3H3,(H,30,35).
What are the key properties of ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).