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

C19H17N5O4 — CID 22530519

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4/c1-12-3-2-4-13(9-12)22-18-17(24(25)26)19(21-11-20-18)23-14-5-6-15-16(10-14)28-8-7-27-15/h2-6,9-11H,7-8H2,1H3,(H2,20,21,22,23)
InChIKeyPABAZVRUWOSKBB-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.95
Rot. Bonds5

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22530519) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22530519
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4/c1-12-3-2-4-13(9-12)22-18-17(24(25)26)19(21-11-20-18)23-14-5-6-15-16(10-14)28-8-7-27-15/h2-6,9-11H,7-8H2,1H3,(H2,20,21,22,23)
InChIKeyPABAZVRUWOSKBB-UHFFFAOYSA-N
XLogP3.95
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.95
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

4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22530538
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528626
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
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)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 22530519) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is PABAZVRUWOSKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-3-2-4-13(9-12)22-18-17(24(25)26)19(21-11-20-18)23-14-5-6-15-16(10-14)28-8-7-27-15/h2-6,9-11H,7-8H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 379.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22530519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).