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

C17H21N5O4 — CID 23491739

IUPAC4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-3-4-7-21(2)17-15(22(23)24)16(18-11-19-17)20-12-5-6-13-14(10-12)26-9-8-25-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,19,20)
InChIKeyYRCARBFKSFSDIF-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.14
Rot. Bonds7

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

4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23491739) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23491739
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-3-4-7-21(2)17-15(22(23)24)16(18-11-19-17)20-12-5-6-13-14(10-12)26-9-8-25-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,19,20)
InChIKeyYRCARBFKSFSDIF-UHFFFAOYSA-N
XLogP3.14
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

Analyze 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
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
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
6-N-(1,3-benzodioxol-5-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23480601
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23491739) is 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is YRCARBFKSFSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-3-4-7-21(2)17-15(22(23)24)16(18-11-19-17)20-12-5-6-13-14(10-12)26-9-8-25-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 359.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).