ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18N4O4 — CID 7531105

IUPACethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C17H18N4O4/c1-3-25-16(23)14-10(2)19-17(24)20-13(14)8-21-9-18-12-7-5-4-6-11(12)15(21)22/h4-7,9-10H,3,8H2,1-2H3,(H2,19,20,24)/t10-/m0/s1
InChIKeyFARHEKDQCDVNAF-JTQLQIEISA-N
MW342.36 g/mol
LogP0.92
Rot. Bonds4

About ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7531105) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7531105
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Nameethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C17H18N4O4/c1-3-25-16(23)14-10(2)19-17(24)20-13(14)8-21-9-18-12-7-5-4-6-11(12)15(21)22/h4-7,9-10H,3,8H2,1-2H3,(H2,19,20,24)/t10-/m0/s1
InChIKeyFARHEKDQCDVNAF-JTQLQIEISA-N
XLogP0.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42894786
ethyl (4R)-6-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38916551
ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35115305
ethyl 4-(4-methoxyphenyl)-2-oxo-6-[[2-(4-oxoquinazolin-3-yl)acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46792894
[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190084
ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55357129
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862034
ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571418
ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30765982
ethyl 4-(5-methylfuran-2-yl)-6-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42952379
ethyl (4S)-4-methyl-6-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7224590

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7531105) is ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FARHEKDQCDVNAF-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-25-16(23)14-10(2)19-17(24)20-13(14)8-21-9-18-12-7-5-4-6-11(12)15(21)22/h4-7,9-10H,3,8H2,1-2H3,(H2,19,20,24)/t10-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7531105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).