2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide

C21H20FN3O5 — CID 135446277

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC1=C(C=C(C=C1)CC2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F)OC
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
MW413.40 g/mol
LogP2.30
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide (PubChem CID 135446277) has the molecular formula C21H20FN3O5 and a molecular weight of 413.40 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]-5,6-dihydroxy-pyrimidine-4-carboxamide
PubChem CID135446277
Molecular FormulaC21H20FN3O5
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC1=C(C=C(C=C1)CC2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F)OC
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
XLogP2.30
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity703

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-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]-5,6-dihydroxy-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide is COC1=C(C=C(C=C1)CC2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F)OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-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]-5,6-dihydroxy-pyrimidine-4-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).