4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine

C18H14ClN5O4 — CID 22530516

IUPAC4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1Nc1ccccc1Cl
InChIInChI=1S/C18H14ClN5O4/c19-12-3-1-2-4-13(12)23-18-16(24(25)26)17(20-10-21-18)22-11-5-6-14-15(9-11)28-8-7-27-14/h1-6,9-10H,7-8H2,(H2,20,21,22,23)
InChIKeyIAAOGLFSTBEWMX-UHFFFAOYSA-N
MW399.79 g/mol
LogP4.30
Rot. Bonds5

About 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine

4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22530516) has the molecular formula C18H14ClN5O4 and a molecular weight of 399.79 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22530516
Molecular FormulaC18H14ClN5O4
Molecular Weight399.79 g/mol
Exact Mass399.07
IUPAC Name4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1Nc1ccccc1Cl
InChIInChI=1S/C18H14ClN5O4/c19-12-3-1-2-4-13(12)23-18-16(24(25)26)17(20-10-21-18)22-11-5-6-14-15(9-11)28-8-7-27-14/h1-6,9-10H,7-8H2,(H2,20,21,22,23)
InChIKeyIAAOGLFSTBEWMX-UHFFFAOYSA-N
XLogP4.30
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine (CID 22530516) is 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1Nc1ccccc1Cl.
What is the InChIKey of 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IAAOGLFSTBEWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4/c19-12-3-1-2-4-13(12)23-18-16(24(25)26)17(20-10-21-18)22-11-5-6-14-15(9-11)28-8-7-27-14/h1-6,9-10H,7-8H2,(H2,20,21,22,23).
What are the key properties of 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 399.79 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22530516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).