6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one

C13H14N4O4 — CID 135932392

IUPAC6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NC[C@H]3CCCO3)c([N+](=O)[O-])cc12
InChIInChI=1S/C13H14N4O4/c18-13-9-4-12(17(19)20)11(5-10(9)15-7-16-13)14-6-8-2-1-3-21-8/h4-5,7-8,14H,1-3,6H2,(H,15,16,18)/t8-/m1/s1
InChIKeyDKXQWTCJHAHVIX-MRVPVSSYSA-N
MW290.28 g/mol
LogP1.42
Rot. Bonds4

About 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one

6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one (PubChem CID 135932392) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
PubChem CID135932392
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NC[C@H]3CCCO3)c([N+](=O)[O-])cc12
InChIInChI=1S/C13H14N4O4/c18-13-9-4-12(17(19)20)11(5-10(9)15-7-16-13)14-6-8-2-1-3-21-8/h4-5,7-8,14H,1-3,6H2,(H,15,16,18)/t8-/m1/s1
InChIKeyDKXQWTCJHAHVIX-MRVPVSSYSA-N
XLogP1.42
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.42
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-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262376
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one
CID 137268737

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one (CID 135932392) is 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NC[C@H]3CCCO3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one?
The InChIKey is DKXQWTCJHAHVIX-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-13-9-4-12(17(19)20)11(5-10(9)15-7-16-13)14-6-8-2-1-3-21-8/h4-5,7-8,14H,1-3,6H2,(H,15,16,18)/t8-/m1/s1.
What are the key properties of 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one?
6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one has a molecular weight of 290.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 135932392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).