4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

C14H13N2O5- — CID 7721782

IUPAC4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H14N2O5/c1-7-10(13(19)21-2)11(16-14(20)15-7)8-3-5-9(6-4-8)12(17)18/h3-6,11H,1-2H3,(H,17,18)(H2,15,16,20)/p-1/t11-/m1/s1
InChIKeyPNBPHFJAZLVJID-LLVKDONJSA-M
MW289.27 g/mol
LogP-0.15
Rot. Bonds3

About 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (PubChem CID 7721782) has the molecular formula C14H13N2O5- and a molecular weight of 289.27 g/mol. Its IUPAC name is 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Name4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
PubChem CID7721782
Molecular FormulaC14H13N2O5-
Molecular Weight289.27 g/mol
Exact Mass289.08
IUPAC Name4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H14N2O5/c1-7-10(13(19)21-2)11(16-14(20)15-7)8-3-5-9(6-4-8)12(17)18/h3-6,11H,1-2H3,(H,17,18)(H2,15,16,20)/p-1/t11-/m1/s1
InChIKeyPNBPHFJAZLVJID-LLVKDONJSA-M
XLogP-0.15
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate with MolForge

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Related Compounds

methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
methyl (4S)-6-methyl-2-oxo-4-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 698630
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2923773
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7283152
methyl (4S)-4-[4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691661
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7777417
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479
methyl (4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 697433
methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7316414
methyl (4S)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810966
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The IUPAC name of 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (CID 7721782) is 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.
What is the SMILES notation for 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The canonical SMILES for 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The InChIKey is PNBPHFJAZLVJID-LLVKDONJSA-M. The full InChI is InChI=1S/C14H14N2O5/c1-7-10(13(19)21-2)11(16-14(20)15-7)8-3-5-9(6-4-8)12(17)18/h3-6,11H,1-2H3,(H,17,18)(H2,15,16,20)/p-1/t11-/m1/s1.
What are the key properties of 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate has a molecular weight of 289.27 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is sourced from PubChem (CID 7721782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).