6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

C20H27N5O4 — CID 23481038

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CN(CC(C)C)c1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4/c1-13(2)9-24(10-14(3)4)20-18(25(26)27)19(22-11-23-20)21-8-15-5-6-16-17(7-15)29-12-28-16/h5-7,11,13-14H,8-10,12H2,1-4H3,(H,21,22,23)
InChIKeyCIJLGERKJWUVQZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.84
Rot. Bonds9

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23481038) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23481038
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CN(CC(C)C)c1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4/c1-13(2)9-24(10-14(3)4)20-18(25(26)27)19(22-11-23-20)21-8-15-5-6-16-17(7-15)29-12-28-16/h5-7,11,13-14H,8-10,12H2,1-4H3,(H,21,22,23)
InChIKeyCIJLGERKJWUVQZ-UHFFFAOYSA-N
XLogP3.84
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.84
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 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994
6-N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481171
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23481159
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23481124
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
4-N,4-N-bis(2-methylpropyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23493066

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (CID 23481038) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is CC(C)CN(CC(C)C)c1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is CIJLGERKJWUVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-13(2)9-24(10-14(3)4)20-18(25(26)27)19(22-11-23-20)21-8-15-5-6-16-17(7-15)29-12-28-16/h5-7,11,13-14H,8-10,12H2,1-4H3,(H,21,22,23).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 401.47 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23481038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).