2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C16H18N2O4 — CID 82168285

IUPAC2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O4/c1-16(2,3)10-4-6-11(7-5-10)22-9-13-17-8-12(15(20)21)14(19)18-13/h4-8H,9H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyPZOFEEJFJJFAMS-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.34
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 82168285) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID82168285
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O4/c1-16(2,3)10-4-6-11(7-5-10)22-9-13-17-8-12(15(20)21)14(19)18-13/h4-8H,9H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyPZOFEEJFJJFAMS-UHFFFAOYSA-N
XLogP2.34
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168297
6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
CID 100802359
2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 99976947
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 103476106
5-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 71185914
2-(2-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 83699172
6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
CID 65131337
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021303
5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 133112085
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
CID 70748741
N-methyl-6-oxo-2-(phenoxymethyl)-N-[(1R)-1-pyridin-3-ylpropyl]-1H-pyrimidine-5-carboxamide
CID 97115377

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 82168285) is 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)(C)c1ccc(OCc2ncc(C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PZOFEEJFJJFAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)10-4-6-11(7-5-10)22-9-13-17-8-12(15(20)21)14(19)18-13/h4-8H,9H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82168285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).