6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one

C19H20N4O4 — CID 136820401

IUPAC6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
SMILESC[C@@H](OCCCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H20N4O4/c1-13(14-6-3-2-4-7-14)27-9-5-8-20-17-11-16-15(10-18(17)23(25)26)19(24)22-12-21-16/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,21,22,24)/t13-/m1/s1
InChIKeyJWZFWDLHDNLPPY-CYBMUJFWSA-N
MW368.39 g/mol
LogP3.41
Rot. Bonds8

About 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one

6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one (PubChem CID 136820401) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
PubChem CID136820401
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
SMILESC[C@@H](OCCCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H20N4O4/c1-13(14-6-3-2-4-7-14)27-9-5-8-20-17-11-16-15(10-18(17)23(25)26)19(24)22-12-21-16/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,21,22,24)/t13-/m1/s1
InChIKeyJWZFWDLHDNLPPY-CYBMUJFWSA-N
XLogP3.41
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137268220
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137275485
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
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one (CID 136820401) is 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one is C[C@@H](OCCCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one?
The InChIKey is JWZFWDLHDNLPPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-13(14-6-3-2-4-7-14)27-9-5-8-20-17-11-16-15(10-18(17)23(25)26)19(24)22-12-21-16/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,21,22,24)/t13-/m1/s1.
What are the key properties of 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one?
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one has a molecular weight of 368.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 136820401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).