2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid

C20H17BrN2O5 — CID 136650355

IUPAC2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(CBr)cc2)[nH]c(=O)c1OCOCc1ccccc1
InChIInChI=1S/C20H17BrN2O5/c21-10-13-6-8-15(9-7-13)18-22-16(20(25)26)17(19(24)23-18)28-12-27-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,25,26)(H,22,23,24)
InChIKeyKNUAGCHBWWMRAC-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.58
Rot. Bonds8

About 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid

2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid (PubChem CID 136650355) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid
PubChem CID136650355
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(CBr)cc2)[nH]c(=O)c1OCOCc1ccccc1
InChIInChI=1S/C20H17BrN2O5/c21-10-13-6-8-15(9-7-13)18-22-16(20(25)26)17(19(24)23-18)28-12-27-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,25,26)(H,22,23,24)
InChIKeyKNUAGCHBWWMRAC-UHFFFAOYSA-N
XLogP3.58
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(propoxymethyl)phenyl]-3H-quinazolin-4-one
CID 168551146
2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
CID 142947521
6-methyl-3-(phenylmethoxymethoxy)pyridine-2-carboxylic acid
CID 102939706
5-(bromomethyl)-1,3-difluoro-2-(phenylmethoxymethoxy)benzene
CID 102939947
6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871625
6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509186
2-[4-(propan-2-yloxymethyl)phenyl]-3H-quinazolin-4-one
CID 168551161
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
2-(4-methylphenyl)-6-(2-phenylmethoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135538481
2-(4-hydroxy-3-phenylmethoxyphenyl)-3H-quinazolin-4-one
CID 168550890
5-hydroxy-4-(2-phenylmethoxyacetyl)-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 158186431

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid (CID 136650355) is 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2ccc(CBr)cc2)[nH]c(=O)c1OCOCc1ccccc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid?
The InChIKey is KNUAGCHBWWMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c21-10-13-6-8-15(9-7-13)18-22-16(20(25)26)17(19(24)23-18)28-12-27-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid?
2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid has a molecular weight of 445.27 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136650355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).