ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate

C29H30ClN5O6 — CID 87409697

IUPACethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC)cc2)NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H30ClN5O6/c1-3-41-29(39)35-15-13-34(14-16-35)27(37)23(17-19-9-11-21(12-10-19)28(38)40-2)32-26(36)22-18-24(30)33-25(31-22)20-7-5-4-6-8-20/h4-12,18,23H,3,13-17H2,1-2H3,(H,32,36)
InChIKeyZNKXASBNZQYCIV-UHFFFAOYSA-N
MW580.04 g/mol
LogP3.23
Rot. Bonds8

About ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 87409697) has the molecular formula C29H30ClN5O6 and a molecular weight of 580.04 g/mol. Its IUPAC name is ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID87409697
Molecular FormulaC29H30ClN5O6
Molecular Weight580.04 g/mol
Exact Mass579.19
IUPAC Nameethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC)cc2)NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H30ClN5O6/c1-3-41-29(39)35-15-13-34(14-16-35)27(37)23(17-19-9-11-21(12-10-19)28(38)40-2)32-26(36)22-18-24(30)33-25(31-22)20-7-5-4-6-8-20/h4-12,18,23H,3,13-17H2,1-2H3,(H,32,36)
InChIKeyZNKXASBNZQYCIV-UHFFFAOYSA-N
XLogP3.23
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.04
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (CID 87409697) is ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC)cc2)NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is ZNKXASBNZQYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O6/c1-3-41-29(39)35-15-13-34(14-16-35)27(37)23(17-19-9-11-21(12-10-19)28(38)40-2)32-26(36)22-18-24(30)33-25(31-22)20-7-5-4-6-8-20/h4-12,18,23H,3,13-17H2,1-2H3,(H,32,36).
What are the key properties of ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 580.04 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87409697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).