N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine

C16H11ClN4O4 — CID 19709765

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(Cl)nc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C16H11ClN4O4/c17-16-19-12-3-2-10(21(22)23)6-11(12)15(20-16)18-7-9-1-4-13-14(5-9)25-8-24-13/h1-6H,7-8H2,(H,18,19,20)
InChIKeyAVHIKOIBZSAEGO-UHFFFAOYSA-N
MW358.74 g/mol
LogP3.53
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine (PubChem CID 19709765) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
PubChem CID19709765
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(Cl)nc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C16H11ClN4O4/c17-16-19-12-3-2-10(21(22)23)6-11(12)15(20-16)18-7-9-1-4-13-14(5-9)25-8-24-13/h1-6H,7-8H2,(H,18,19,20)
InChIKeyAVHIKOIBZSAEGO-UHFFFAOYSA-N
XLogP3.53
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
CID 18796748
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
CID 68516868
6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
CID 21183941
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
CID 121002279
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253
4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
CID 18980300

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine (CID 19709765) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine is O=[N+]([O-])c1ccc2nc(Cl)nc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine?
The InChIKey is AVHIKOIBZSAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-16-19-12-3-2-10(21(22)23)6-11(12)15(20-16)18-7-9-1-4-13-14(5-9)25-8-24-13/h1-6H,7-8H2,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine has a molecular weight of 358.74 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine is sourced from PubChem (CID 19709765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).