ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate

C26H27N3O4 — CID 42670111

IUPACethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccccc3)nc2Oc2ccc(C)cc2)C1
InChIInChI=1S/C26H27N3O4/c1-3-32-26(31)20-10-7-15-29(17-20)25(30)22-16-27-23(19-8-5-4-6-9-19)28-24(22)33-21-13-11-18(2)12-14-21/h4-6,8-9,11-14,16,20H,3,7,10,15,17H2,1-2H3
InChIKeyUPVJYKAZNDJSCZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.66
Rot. Bonds6

About ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42670111) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID42670111
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nameethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccccc3)nc2Oc2ccc(C)cc2)C1
InChIInChI=1S/C26H27N3O4/c1-3-32-26(31)20-10-7-15-29(17-20)25(30)22-16-27-23(19-8-5-4-6-9-19)28-24(22)33-21-13-11-18(2)12-14-21/h4-6,8-9,11-14,16,20H,3,7,10,15,17H2,1-2H3
InChIKeyUPVJYKAZNDJSCZ-UHFFFAOYSA-N
XLogP4.66
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670348
ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670416
ethyl 1-[4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42673891
ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138282
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362
[4-(2-methylphenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670223
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 42670111) is ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccccc3)nc2Oc2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is UPVJYKAZNDJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-32-26(31)20-10-7-15-29(17-20)25(30)22-16-27-23(19-8-5-4-6-9-19)28-24(22)33-21-13-11-18(2)12-14-21/h4-6,8-9,11-14,16,20H,3,7,10,15,17H2,1-2H3.
What are the key properties of ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42670111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).