2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C21H20FN3O5 — CID 135446277

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H20FN3O5/c1-29-15-8-5-13(9-16(15)30-2)10-17-24-18(19(26)21(28)25-17)20(27)23-11-12-3-6-14(22)7-4-12/h3-9,26H,10-11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyUIRXVCABEOBHIT-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.15
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135446277) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135446277
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H20FN3O5/c1-29-15-8-5-13(9-16(15)30-2)10-17-24-18(19(26)21(28)25-17)20(27)23-11-12-3-6-14(22)7-4-12/h3-9,26H,10-11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyUIRXVCABEOBHIT-UHFFFAOYSA-N
XLogP2.15
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135446277) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(Cc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is UIRXVCABEOBHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-29-15-8-5-13(9-16(15)30-2)10-17-24-18(19(26)21(28)25-17)20(27)23-11-12-3-6-14(22)7-4-12/h3-9,26H,10-11H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).