pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O4 — CID 3090143

IUPACpentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C18H24N2O4/c1-4-5-6-11-24-17(21)15-12(2)19-18(22)20-16(15)13-7-9-14(23-3)10-8-13/h7-10,16H,4-6,11H2,1-3H3,(H2,19,20,22)
InChIKeyFSOZJBKYCCKODB-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.06
Rot. Bonds7

About pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3090143) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3090143
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namepentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C18H24N2O4/c1-4-5-6-11-24-17(21)15-12(2)19-18(22)20-16(15)13-7-9-14(23-3)10-8-13/h7-10,16H,4-6,11H2,1-3H3,(H2,19,20,22)
InChIKeyFSOZJBKYCCKODB-UHFFFAOYSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3097577
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Cyclohexylmethyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854758
Cyclohexylmethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855319
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
4-(4-HO-PH)-6-ME-2-Oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2787515
4-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinazolinedione
CID 4149175
4-Methoxybenzyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855521
5-Acetyl-4-(4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2818276
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Cyclohexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855382
Prop-2-en-1-yl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3089396

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3090143) is pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FSOZJBKYCCKODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-5-6-11-24-17(21)15-12(2)19-18(22)20-16(15)13-7-9-14(23-3)10-8-13/h7-10,16H,4-6,11H2,1-3H3,(H2,19,20,22).
What are the key properties of pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3090143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).