7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one

C17H22N4O4 — CID 137265030

IUPAC7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCCCC3CCCCC3O)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H22N4O4/c22-16-6-2-1-4-11(16)5-3-7-18-14-9-13-12(8-15(14)21(24)25)17(23)20-10-19-13/h8-11,16,18,22H,1-7H2,(H,19,20,23)
InChIKeySZDVNVRMSPDSTJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.57
Rot. Bonds6

About 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one

7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137265030) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137265030
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCCCC3CCCCC3O)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H22N4O4/c22-16-6-2-1-4-11(16)5-3-7-18-14-9-13-12(8-15(14)21(24)25)17(23)20-10-19-13/h8-11,16,18,22H,1-7H2,(H,19,20,23)
InChIKeySZDVNVRMSPDSTJ-UHFFFAOYSA-N
XLogP2.57
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
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-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
CID 135932392
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137268220
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-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one (CID 137265030) is 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCCCC3CCCCC3O)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is SZDVNVRMSPDSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-16-6-2-1-4-11(16)5-3-7-18-14-9-13-12(8-15(14)21(24)25)17(23)20-10-19-13/h8-11,16,18,22H,1-7H2,(H,19,20,23).
What are the key properties of 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one?
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137265030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).