ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate

C26H27N3O5 — CID 93138214

IUPACethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2Oc2ccccc2)C1
InChIInChI=1S/C26H27N3O5/c1-3-33-26(31)19-8-7-15-29(17-19)25(30)22-16-27-23(18-11-13-20(32-2)14-12-18)28-24(22)34-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3/t19-/m0/s1
InChIKeyDIVUKHIVSQNVHM-IBGZPJMESA-N
MW461.52 g/mol
LogP4.36
Rot. Bonds7

About ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93138214) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID93138214
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2Oc2ccccc2)C1
InChIInChI=1S/C26H27N3O5/c1-3-33-26(31)19-8-7-15-29(17-19)25(30)22-16-27-23(18-11-13-20(32-2)14-12-18)28-24(22)34-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3/t19-/m0/s1
InChIKeyDIVUKHIVSQNVHM-IBGZPJMESA-N
XLogP4.36
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670416
ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670348
ethyl 1-[4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42673891
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138282
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670468
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 93138214) is ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2Oc2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is DIVUKHIVSQNVHM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N3O5/c1-3-33-26(31)19-8-7-15-29(17-19)25(30)22-16-27-23(18-11-13-20(32-2)14-12-18)28-24(22)34-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93138214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).