6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine

C16H19N5O4 — CID 23481183

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-3-10(2)20-16-14(21(22)23)15(18-8-19-16)17-7-11-4-5-12-13(6-11)25-9-24-12/h4-6,8,10H,3,7,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyPDTAQSDARXATCB-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.94
Rot. Bonds7

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

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23481183) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23481183
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
SMILESCCC(C)Nc1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-3-10(2)20-16-14(21(22)23)15(18-8-19-16)17-7-11-4-5-12-13(6-11)25-9-24-12/h4-6,8,10H,3,7,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyPDTAQSDARXATCB-UHFFFAOYSA-N
XLogP2.94
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.94
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-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
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
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23481159
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
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine (CID 23481183) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine is CCC(C)Nc1ncnc(NCc2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is PDTAQSDARXATCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-3-10(2)20-16-14(21(22)23)15(18-8-19-16)17-7-11-4-5-12-13(6-11)25-9-24-12/h4-6,8,10H,3,7,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 345.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 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-butan-2-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23481183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).