ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate

C25H32ClN5O5 — CID 46037153

IUPACethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(N3CCN(c4cc(Cl)ccc4OC)CC3)nc2OC)C1
InChIInChI=1S/C25H32ClN5O5/c1-4-36-24(33)17-6-5-9-31(16-17)23(32)19-15-27-25(28-22(19)35-3)30-12-10-29(11-13-30)20-14-18(26)7-8-21(20)34-2/h7-8,14-15,17H,4-6,9-13,16H2,1-3H3
InChIKeyQYGJOVKFFNSNFJ-UHFFFAOYSA-N
MW518.01 g/mol
LogP2.89
Rot. Bonds7

About ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 46037153) has the molecular formula C25H32ClN5O5 and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID46037153
Molecular FormulaC25H32ClN5O5
Molecular Weight518.01 g/mol
Exact Mass517.21
IUPAC Nameethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(N3CCN(c4cc(Cl)ccc4OC)CC3)nc2OC)C1
InChIInChI=1S/C25H32ClN5O5/c1-4-36-24(33)17-6-5-9-31(16-17)23(32)19-15-27-25(28-22(19)35-3)30-12-10-29(11-13-30)20-14-18(26)7-8-21(20)34-2/h7-8,14-15,17H,4-6,9-13,16H2,1-3H3
InChIKeyQYGJOVKFFNSNFJ-UHFFFAOYSA-N
XLogP2.89
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-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

2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxy-N-propylpyrimidine-5-carboxamide
CID 46037159
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 110763375
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 46037153) is ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnc(N3CCN(c4cc(Cl)ccc4OC)CC3)nc2OC)C1.
What is the InChIKey of ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is QYGJOVKFFNSNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O5/c1-4-36-24(33)17-6-5-9-31(16-17)23(32)19-15-27-25(28-22(19)35-3)30-12-10-29(11-13-30)20-14-18(26)7-8-21(20)34-2/h7-8,14-15,17H,4-6,9-13,16H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 518.01 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-4-methoxypyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46037153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).