7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one

C18H25N5O3 — CID 137262376

IUPAC7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCC1CCCC(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])(N(C)C)C1
InChIInChI=1S/C18H25N5O3/c1-12-5-4-6-18(9-12,22(2)3)10-19-15-8-14-13(7-16(15)23(25)26)17(24)21-11-20-14/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,20,21,24)
InChIKeyNRIFOLVQWRPVOG-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.75
Rot. Bonds5

About 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one

7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137262376) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137262376
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCC1CCCC(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])(N(C)C)C1
InChIInChI=1S/C18H25N5O3/c1-12-5-4-6-18(9-12,22(2)3)10-19-15-8-14-13(7-16(15)23(25)26)17(24)21-11-20-14/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,20,21,24)
InChIKeyNRIFOLVQWRPVOG-UHFFFAOYSA-N
XLogP2.75
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.75
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-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one (CID 137262376) is 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one is CC1CCCC(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])(N(C)C)C1.
What is the InChIKey of 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is NRIFOLVQWRPVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-5-4-6-18(9-12,22(2)3)10-19-15-8-14-13(7-16(15)23(25)26)17(24)21-11-20-14/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,20,21,24).
What are the key properties of 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 359.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137262376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).