ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate

C27H30N4O3 — CID 42820759

IUPACethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c1-3-34-27(33)22-14-16-31(17-15-22)26(32)23-18-28-24(21-12-8-5-9-13-21)29-25(23)30(2)19-20-10-6-4-7-11-20/h4-13,18,22H,3,14-17,19H2,1-2H3
InChIKeySRVJKVSYUHSMEM-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.20
Rot. Bonds7

About ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate (PubChem CID 42820759) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
PubChem CID42820759
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c1-3-34-27(33)22-14-16-31(17-15-22)26(32)23-18-28-24(21-12-8-5-9-13-21)29-25(23)30(2)19-20-10-6-4-7-11-20/h4-13,18,22H,3,14-17,19H2,1-2H3
InChIKeySRVJKVSYUHSMEM-UHFFFAOYSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138282
ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 118758221
ethyl 1-[4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42673891
ethyl 1-(7-ethyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-4-carboxylate
CID 4988814
ethyl 1-(2,3-difluoropyridine-4-carbonyl)piperidine-4-carboxylate
CID 105380316
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl 1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 47069831
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
ethyl 1-(3-methoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 105064219

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate (CID 42820759) is ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cnc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is SRVJKVSYUHSMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-34-27(33)22-14-16-31(17-15-22)26(32)23-18-28-24(21-12-8-5-9-13-21)29-25(23)30(2)19-20-10-6-4-7-11-20/h4-13,18,22H,3,14-17,19H2,1-2H3.
What are the key properties of ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42820759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).