ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate

C27H27N5O2 — CID 108776903

IUPACethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C27H27N5O2/c1-3-34-27(33)22-18-28-25(21-9-6-7-19(2)17-21)30-26(22)32-15-13-31(14-16-32)24-12-11-20-8-4-5-10-23(20)29-24/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyNPLHPLAEOOKZLJ-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate

ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate (PubChem CID 108776903) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
PubChem CID108776903
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nameethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C27H27N5O2/c1-3-34-27(33)22-18-28-25(21-9-6-7-19(2)17-21)30-26(22)32-15-13-31(14-16-32)24-12-11-20-8-4-5-10-23(20)29-24/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyNPLHPLAEOOKZLJ-UHFFFAOYSA-N
XLogP4.50
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108773563
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772756
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108772879
ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108778745
ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108778715
(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 126476747
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate (CID 108776903) is ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1N1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is NPLHPLAEOOKZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-34-27(33)22-18-28-25(21-9-6-7-19(2)17-21)30-26(22)32-15-13-31(14-16-32)24-12-11-20-8-4-5-10-23(20)29-24/h4-12,17-18H,3,13-16H2,1-2H3.
What are the key properties of ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate?
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 108776903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).