7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one

C18H18ClN5O3 — CID 135562777

IUPAC7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
SMILESCN(C)C(CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C18H18ClN5O3/c1-23(2)17(11-5-3-4-6-13(11)19)9-20-15-8-14-12(7-16(15)24(26)27)18(25)22-10-21-14/h3-8,10,17,20H,9H2,1-2H3,(H,21,22,25)
InChIKeyVRTXHRJZMPKVDG-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.20
Rot. Bonds6

About 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one

7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 135562777) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
PubChem CID135562777
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
SMILESCN(C)C(CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C18H18ClN5O3/c1-23(2)17(11-5-3-4-6-13(11)19)9-20-15-8-14-12(7-16(15)24(26)27)18(25)22-10-21-14/h3-8,10,17,20H,9H2,1-2H3,(H,21,22,25)
InChIKeyVRTXHRJZMPKVDG-UHFFFAOYSA-N
XLogP3.20
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.20
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

7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
CID 136820401
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137261840
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one (CID 135562777) is 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one is CN(C)C(CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is VRTXHRJZMPKVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-23(2)17(11-5-3-4-6-13(11)19)9-20-15-8-14-12(7-16(15)24(26)27)18(25)22-10-21-14/h3-8,10,17,20H,9H2,1-2H3,(H,21,22,25).
What are the key properties of 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one?
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 387.83 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135562777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).