2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide

C17H21N3O4 — CID 71593501

IUPAC2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)C)nc(C(=O)NCc2ccccc2O)c(O)c1=O
InChIInChI=1S/C17H21N3O4/c1-17(2,3)16-19-12(13(22)15(24)20(16)4)14(23)18-9-10-7-5-6-8-11(10)21/h5-8,21-22H,9H2,1-4H3,(H,18,23)
InChIKeyMAQJZWBALKNNDD-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.42
Rot. Bonds3

About 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide

2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 71593501) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID71593501
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)C)nc(C(=O)NCc2ccccc2O)c(O)c1=O
InChIInChI=1S/C17H21N3O4/c1-17(2,3)16-19-12(13(22)15(24)20(16)4)14(23)18-9-10-7-5-6-8-11(10)21/h5-8,21-22H,9H2,1-4H3,(H,18,23)
InChIKeyMAQJZWBALKNNDD-UHFFFAOYSA-N
XLogP1.42
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2-Hydroxyphenyl)-6-methyl-4-pyrimidinol
CID 135421721
2-(2-Hydroxy-phenyl)-5,6-dimethyl-3-phenethyl-3H-pyrimidin-4-one
CID 135422953
5-Ethyl-2-(2-hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135454814
2-tert-butyl-N-[(2-ethoxyphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54735092
2-tert-butyl-N-[(2-ethoxyphenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide
CID 136036653
2-(2-Hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135494510
2-(4-fluorophenyl)-5-hydroxy-N-[(4-hydroxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136262731
N-[(4-fluoro-2-hydroxy-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717438
3-hydroxy-N-[(2-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717558
3-hydroxy-N-[(2-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717574
3-hydroxy-N-[(4-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717575
N-(4-Fluoro-2-hydroxybenzyl)-3-(benzyloxy)-9,9-dimethyl-4-oxo-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21070018

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 71593501) is 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide is Cn1c(C(C)(C)C)nc(C(=O)NCc2ccccc2O)c(O)c1=O.
What is the InChIKey of 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is MAQJZWBALKNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)16-19-12(13(22)15(24)20(16)4)14(23)18-9-10-7-5-6-8-11(10)21/h5-8,21-22H,9H2,1-4H3,(H,18,23).
What are the key properties of 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide?
2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hydroxy-N-[(2-hydroxyphenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 71593501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).