methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O3 — CID 110843065

IUPACmethyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccc(N3CCCC3)cc2)NC(=O)N1
InChIInChI=1S/C20H27N3O3/c1-3-4-7-16-17(19(24)26-2)18(22-20(25)21-16)14-8-10-15(11-9-14)23-12-5-6-13-23/h8-11,18H,3-7,12-13H2,1-2H3,(H2,21,22,25)
InChIKeyNQWMAHQTBSDRQQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.26
Rot. Bonds6

About methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843065) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843065
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namemethyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccc(N3CCCC3)cc2)NC(=O)N1
InChIInChI=1S/C20H27N3O3/c1-3-4-7-16-17(19(24)26-2)18(22-20(25)21-16)14-8-10-15(11-9-14)23-12-5-6-13-23/h8-11,18H,3-7,12-13H2,1-2H3,(H2,21,22,25)
InChIKeyNQWMAHQTBSDRQQ-UHFFFAOYSA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-ethyl-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844111
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
methyl 4-(4-cyclopentyloxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843480
methyl 6-butyl-4-(3-chloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843331
methyl 6-butyl-4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844099
methyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858383
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7777417

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843065) is methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC)C(c2ccc(N3CCCC3)cc2)NC(=O)N1.
What is the InChIKey of methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NQWMAHQTBSDRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-4-7-16-17(19(24)26-2)18(22-20(25)21-16)14-8-10-15(11-9-14)23-12-5-6-13-23/h8-11,18H,3-7,12-13H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-2-oxo-4-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).