ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H18ClN5O6 — CID 55357129

IUPACethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5O6/c1-2-34-21(30)18-17(25-22(31)26-19(18)12-3-5-13(23)6-4-12)10-27-11-24-16-9-14(28(32)33)7-8-15(16)20(27)29/h3-9,11,19H,2,10H2,1H3,(H2,25,26,31)
InChIKeyGHLKWNPUZDUAJC-UHFFFAOYSA-N
MW483.87 g/mol
LogP2.83
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55357129) has the molecular formula C22H18ClN5O6 and a molecular weight of 483.87 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55357129
Molecular FormulaC22H18ClN5O6
Molecular Weight483.87 g/mol
Exact Mass483.09
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5O6/c1-2-34-21(30)18-17(25-22(31)26-19(18)12-3-5-13(23)6-4-12)10-27-11-24-16-9-14(28(32)33)7-8-15(16)20(27)29/h3-9,11,19H,2,10H2,1H3,(H2,25,26,31)
InChIKeyGHLKWNPUZDUAJC-UHFFFAOYSA-N
XLogP2.83
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42894786
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55875179
ethyl 6-(azepan-1-ylmethyl)-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322377
ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322271
ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571448
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 (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7531105
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24576806
ethyl (4S)-4-(4-nitrophenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55357129) is ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GHLKWNPUZDUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O6/c1-2-34-21(30)18-17(25-22(31)26-19(18)12-3-5-13(23)6-4-12)10-27-11-24-16-9-14(28(32)33)7-8-15(16)20(27)29/h3-9,11,19H,2,10H2,1H3,(H2,25,26,31).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 483.87 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55357129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).