formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C19H24FN3O6 — CID 142849089

IUPACformic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)N1C(=O)NC(C)=C(C(=O)OC)C1c1ccc(F)cc1.O=CO
InChIInChI=1S/C18H22FN3O4.CH2O2/c1-4-5-10-20-17(24)22-15(12-6-8-13(19)9-7-12)14(16(23)26-3)11(2)21-18(22)25;2-1-3/h6-9,15H,4-5,10H2,1-3H3,(H,20,24)(H,21,25);1H,(H,2,3)
InChIKeyHVWBRNLWHQPCTP-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.55
Rot. Bonds5

About formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142849089) has the molecular formula C19H24FN3O6 and a molecular weight of 409.41 g/mol. Its IUPAC name is formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142849089
Molecular FormulaC19H24FN3O6
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Nameformic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)N1C(=O)NC(C)=C(C(=O)OC)C1c1ccc(F)cc1.O=CO
InChIInChI=1S/C18H22FN3O4.CH2O2/c1-4-5-10-20-17(24)22-15(12-6-8-13(19)9-7-12)14(16(23)26-3)11(2)21-18(22)25;2-1-3/h6-9,15H,4-5,10H2,1-3H3,(H,20,24)(H,21,25);1H,(H,2,3)
InChIKeyHVWBRNLWHQPCTP-UHFFFAOYSA-N
XLogP2.55
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 4640872
methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10531022
methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20662648
N-butyl-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359545
methyl 3-[3-[4-(4-methoxyphenyl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 12988925
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3576446
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 761584

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 142849089) is formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCCCNC(=O)N1C(=O)NC(C)=C(C(=O)OC)C1c1ccc(F)cc1.O=CO.
What is the InChIKey of formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HVWBRNLWHQPCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4.CH2O2/c1-4-5-10-20-17(24)22-15(12-6-8-13(19)9-7-12)14(16(23)26-3)11(2)21-18(22)25;2-1-3/h6-9,15H,4-5,10H2,1-3H3,(H,20,24)(H,21,25);1H,(H,2,3).
What are the key properties of formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 3-(butylcarbamoyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142849089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).