4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine

C12H13N5O2 — CID 18326558

IUPAC4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine
SMILESC=CCNc1nc(NC)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C12H13N5O2/c1-3-6-14-12-15-10-5-4-8(17(18)19)7-9(10)11(13-2)16-12/h3-5,7H,1,6H2,2H3,(H2,13,14,15,16)
InChIKeyJWBWMJPFJTVPLO-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.18
Rot. Bonds5

About 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine

4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine (PubChem CID 18326558) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine
PubChem CID18326558
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine
SMILESC=CCNc1nc(NC)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C12H13N5O2/c1-3-6-14-12-15-10-5-4-8(17(18)19)7-9(10)11(13-2)16-12/h3-5,7H,1,6H2,2H3,(H2,13,14,15,16)
InChIKeyJWBWMJPFJTVPLO-UHFFFAOYSA-N
XLogP2.18
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine
CID 18326439
N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
CID 18326497
6-methyl-2-N-prop-2-enyl-4-N-propylquinazoline-2,4-diamine
CID 20718710
methane;6-methyl-4-N-propan-2-yl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 161032824
6-methyl-4-N-(3-methylbut-2-enyl)-2-N-prop-2-enylquinazoline-2,4-diamine
CID 20718704
N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
4-N-butyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 20718728
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460
4-N,8-N-dimethyl-2-N,6-N-bis(prop-2-enyl)pyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 118864845
N-methyl-7-nitroquinoxalin-2-amine
CID 119087544
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine
CID 18326535

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine?
The IUPAC name of 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine (CID 18326558) is 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine is C=CCNc1nc(NC)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine?
The InChIKey is JWBWMJPFJTVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-3-6-14-12-15-10-5-4-8(17(18)19)7-9(10)11(13-2)16-12/h3-5,7H,1,6H2,2H3,(H2,13,14,15,16).
What are the key properties of 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine?
4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine has a molecular weight of 259.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine is sourced from PubChem (CID 18326558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).