7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one

C15H18N4O4 — CID 137268737

IUPAC7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESCOC1CCCC(Nc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O4/c1-23-10-4-2-3-9(5-10)18-13-7-12-11(6-14(13)19(21)22)15(20)17-8-16-12/h6-10,18H,2-5H2,1H3,(H,16,17,20)
InChIKeyQYRNIMHZTRFHFQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.20
Rot. Bonds4

About 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one

7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137268737) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one
PubChem CID137268737
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESCOC1CCCC(Nc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O4/c1-23-10-4-2-3-9(5-10)18-13-7-12-11(6-14(13)19(21)22)15(20)17-8-16-12/h6-10,18H,2-5H2,1H3,(H,16,17,20)
InChIKeyQYRNIMHZTRFHFQ-UHFFFAOYSA-N
XLogP2.20
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one (CID 137268737) is 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one is COC1CCCC(Nc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1.
What is the InChIKey of 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is QYRNIMHZTRFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-23-10-4-2-3-9(5-10)18-13-7-12-11(6-14(13)19(21)22)15(20)17-8-16-12/h6-10,18H,2-5H2,1H3,(H,16,17,20).
What are the key properties of 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one?
7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 318.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxycyclohexyl)amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137268737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).