6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

C20H14N6O4 — CID 23480603

IUPAC6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1cccc2cccnc12
InChIInChI=1S/C20H14N6O4/c27-26(28)18-19(24-13-6-7-15-16(9-13)30-11-29-15)22-10-23-20(18)25-14-5-1-3-12-4-2-8-21-17(12)14/h1-10H,11H2,(H2,22,23,24,25)
InChIKeyRMUGAOSCUXYQLD-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.15
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 23480603) has the molecular formula C20H14N6O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID23480603
Molecular FormulaC20H14N6O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1cccc2cccnc12
InChIInChI=1S/C20H14N6O4/c27-26(28)18-19(24-13-6-7-15-16(9-13)30-11-29-15)22-10-23-20(18)25-14-5-1-3-12-4-2-8-21-17(12)14/h1-10H,11H2,(H2,22,23,24,25)
InChIKeyRMUGAOSCUXYQLD-UHFFFAOYSA-N
XLogP4.15
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527248
6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527235
5-nitro-4-N-pyridin-2-yl-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527227
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 23480603) is 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1cccc2cccnc12.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is RMUGAOSCUXYQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O4/c27-26(28)18-19(24-13-6-7-15-16(9-13)30-11-29-15)22-10-23-20(18)25-14-5-1-3-12-4-2-8-21-17(12)14/h1-10H,11H2,(H2,22,23,24,25).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 402.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23480603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).