3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea

C18H17N5O5 — CID 135949290

IUPAC3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
SMILESCOc1ccc(NC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5/c1-22(10-16-19-13-6-4-3-5-12(13)17(24)21-16)18(25)20-14-8-7-11(28-2)9-15(14)23(26)27/h3-9H,10H2,1-2H3,(H,20,25)(H,19,21,24)
InChIKeyFMLLLOIRKALWMY-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.50
Rot. Bonds5

About 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea

3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea (PubChem CID 135949290) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
PubChem CID135949290
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
SMILESCOc1ccc(NC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5/c1-22(10-16-19-13-6-4-3-5-12(13)17(24)21-16)18(25)20-14-8-7-11(28-2)9-15(14)23(26)27/h3-9H,10H2,1-2H3,(H,20,25)(H,19,21,24)
InChIKeyFMLLLOIRKALWMY-UHFFFAOYSA-N
XLogP2.50
TPSA130.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 3-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]amino]thiophene-2-carboxylate
CID 135909876
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
N-(4-methoxyphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135836433
4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135893643
1-methyl-3-(2-methylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135687276
(2R)-2-[(4-methoxyphenyl)sulfonylamino]-N,4-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 135877077
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-(4-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 4216201
1-cyclopentyl-3-(3-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135429176
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 135690330
4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821149
N-(4-methoxy-2-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846915

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
The IUPAC name of 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea (CID 135949290) is 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea.
What is the SMILES notation for 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
The canonical SMILES for 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea is COc1ccc(NC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
The InChIKey is FMLLLOIRKALWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-22(10-16-19-13-6-4-3-5-12(13)17(24)21-16)18(25)20-14-8-7-11(28-2)9-15(14)23(26)27/h3-9H,10H2,1-2H3,(H,20,25)(H,19,21,24).
What are the key properties of 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea has a molecular weight of 383.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea is sourced from PubChem (CID 135949290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).