3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid

C19H23N3O5 — CID 137066125

IUPAC3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid
SMILESCOCc1cc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc(C(=O)O)c1
InChIInChI=1S/C19H23N3O5/c1-10-14(16(24)22-18(20-10)19(2,3)4)15(23)21-13-7-11(9-27-5)6-12(8-13)17(25)26/h6-8H,9H2,1-5H3,(H,21,23)(H,25,26)(H,20,22,24)
InChIKeyJGSCSAABHODSKF-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.47
Rot. Bonds5

About 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid

3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid (PubChem CID 137066125) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid
PubChem CID137066125
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid
SMILESCOCc1cc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc(C(=O)O)c1
InChIInChI=1S/C19H23N3O5/c1-10-14(16(24)22-18(20-10)19(2,3)4)15(23)21-13-7-11(9-27-5)6-12(8-13)17(25)26/h6-8H,9H2,1-5H3,(H,21,23)(H,25,26)(H,20,22,24)
InChIKeyJGSCSAABHODSKF-UHFFFAOYSA-N
XLogP2.47
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
CID 137031899
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426
2-tert-butyl-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137016729
N-(azetidin-3-ylmethyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137132790
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136926812
N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 91822355
2-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136837256
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137081389
2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 137016802
2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid
CID 137030149
3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid
CID 174048850
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid?
The IUPAC name of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid (CID 137066125) is 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid?
The canonical SMILES for 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid is COCc1cc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid?
The InChIKey is JGSCSAABHODSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-10-14(16(24)22-18(20-10)19(2,3)4)15(23)21-13-7-11(9-27-5)6-12(8-13)17(25)26/h6-8H,9H2,1-5H3,(H,21,23)(H,25,26)(H,20,22,24).
What are the key properties of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid?
3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid has a molecular weight of 373.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid is sourced from PubChem (CID 137066125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).