6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

C17H31N5O2 — CID 23491699

IUPAC6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H31N5O2/c1-7-8-9-20(6)16-15(22(23)24)17(19-12-18-16)21(10-13(2)3)11-14(4)5/h12-14H,7-11H2,1-6H3
InChIKeyMICIGAAWTSUOHK-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.74
Rot. Bonds10

About 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23491699) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23491699
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H31N5O2/c1-7-8-9-20(6)16-15(22(23)24)17(19-12-18-16)21(10-13(2)3)11-14(4)5/h12-14H,7-11H2,1-6H3
InChIKeyMICIGAAWTSUOHK-UHFFFAOYSA-N
XLogP3.74
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (CID 23491699) is 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is MICIGAAWTSUOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-7-8-9-20(6)16-15(22(23)24)17(19-12-18-16)21(10-13(2)3)11-14(4)5/h12-14H,7-11H2,1-6H3.
What are the key properties of 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 337.47 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).