methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H16N2O4 — CID 2830430

IUPACmethyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12
InChIInChI=1S/C17H16N2O4/c1-9-13(16(21)23-2)15(19-17(22)18-9)14-11-6-4-3-5-10(11)7-8-12(14)20/h3-8,15,20H,1-2H3,(H2,18,19,22)
InChIKeyQMEOVZJDOROKDD-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.35
Rot. Bonds2

About methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2830430) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2830430
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12
InChIInChI=1S/C17H16N2O4/c1-9-13(16(21)23-2)15(19-17(22)18-9)14-11-6-4-3-5-10(11)7-8-12(14)20/h3-8,15,20H,1-2H3,(H2,18,19,22)
InChIKeyQMEOVZJDOROKDD-UHFFFAOYSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexylmethyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854758
Methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3643975
Ethyl 4-(2-hydroxynaphthalen-1-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4261520
Ethyl 4-(2-ethoxynaphthalen-1-yl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4991188
cyclohexylmethyl 6-ethyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327885
cyclohexylmethyl (4S)-6-ethyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327889
cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57401793
2-Methoxyethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3444527
Ethyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 545505
cyclohexylmethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 725124
Methyl 4-(2-ethoxynaphthalen-1-yl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3659705
Methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4180074

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2830430) is methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12.
What is the InChIKey of methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QMEOVZJDOROKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-9-13(16(21)23-2)15(19-17(22)18-9)14-11-6-4-3-5-10(11)7-8-12(14)20/h3-8,15,20H,1-2H3,(H2,18,19,22).
What are the key properties of methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2830430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).