6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one

C16H21N5O3 — CID 135562773

IUPAC6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one
SMILESCC(C)N1CCC(Nc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N5O3/c1-10(2)20-5-3-11(4-6-20)19-14-8-13-12(7-15(14)21(23)24)16(22)18-9-17-13/h7-11,19H,3-6H2,1-2H3,(H,17,18,22)
InChIKeyAOUPHKLRURSUSV-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.12
Rot. Bonds4

About 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one

6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one (PubChem CID 135562773) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one
PubChem CID135562773
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one
SMILESCC(C)N1CCC(Nc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N5O3/c1-10(2)20-5-3-11(4-6-20)19-14-8-13-12(7-15(14)21(23)24)16(22)18-9-17-13/h7-11,19H,3-6H2,1-2H3,(H,17,18,22)
InChIKeyAOUPHKLRURSUSV-UHFFFAOYSA-N
XLogP2.12
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.12
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-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one
CID 137268737
6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 137271087
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one (CID 135562773) is 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one is CC(C)N1CCC(Nc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one?
The InChIKey is AOUPHKLRURSUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(2)20-5-3-11(4-6-20)19-14-8-13-12(7-15(14)21(23)24)16(22)18-9-17-13/h7-11,19H,3-6H2,1-2H3,(H,17,18,22).
What are the key properties of 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one?
6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one has a molecular weight of 331.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 135562773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).