(NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

C15H14N4O3 — CID 58269392

IUPAC(NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
SMILESNc1ncc2c(n1)CC(c1cccc3c1OCO3)C/C2=N\O
InChIInChI=1S/C15H14N4O3/c16-15-17-6-10-11(18-15)4-8(5-12(10)19-20)9-2-1-3-13-14(9)22-7-21-13/h1-3,6,8,20H,4-5,7H2,(H2,16,17,18)/b19-12+
InChIKeyXDBFJHVBWAQZAH-XDHOZWIPSA-N
MW298.30 g/mol
LogP1.70
Rot. Bonds1

About (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

(NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine (PubChem CID 58269392) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
PubChem CID58269392
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name(NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
SMILESNc1ncc2c(n1)CC(c1cccc3c1OCO3)C/C2=N\O
InChIInChI=1S/C15H14N4O3/c16-15-17-6-10-11(18-15)4-8(5-12(10)19-20)9-2-1-3-13-14(9)22-7-21-13/h1-3,6,8,20H,4-5,7H2,(H2,16,17,18)/b19-12+
InChIKeyXDBFJHVBWAQZAH-XDHOZWIPSA-N
XLogP1.70
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Diamino-5-piperonylpyrimidine
CID 26341
4-(1,3-Benzodioxol-5-yl)-2-methylpyrimidine
CID 1477776
4-(1,3-Benzodioxol-5-yl)-2-phenylpyrimidine
CID 1477775
5-(1,3-Benzodioxol-5-yl)-4-methyl-2-pyrimidinamine
CID 3346017
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
CID 3232595
5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine
CID 3233227
5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3233247
4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 46926518
5-(3,4-Dimethoxyphenyl)-4-phenylpyrimidin-2-amine
CID 134141609
5-(3,4-Dimethoxyphenyl)-4-methyl-2-pyrimidinamine
CID 1483651
5-(Benzo[d][1,3]dioxol-5-yl)-6-ethynylpyrimidin-4-amine
CID 44423489

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine (CID 58269392) is (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine is Nc1ncc2c(n1)CC(c1cccc3c1OCO3)C/C2=N\O.
What is the InChIKey of (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
The InChIKey is XDBFJHVBWAQZAH-XDHOZWIPSA-N. The full InChI is InChI=1S/C15H14N4O3/c16-15-17-6-10-11(18-15)4-8(5-12(10)19-20)9-2-1-3-13-14(9)22-7-21-13/h1-3,6,8,20H,4-5,7H2,(H2,16,17,18)/b19-12+.
What are the key properties of (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
(NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine has a molecular weight of 298.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-amino-7-(1,3-benzodioxol-4-yl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine is sourced from PubChem (CID 58269392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).