4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine

C11H19N5O2 — CID 114044301

IUPAC4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine
SMILESCCC(C)CN(C)c1nc(N)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-5-7(2)6-15(4)10-9(16(17)18)8(3)13-11(12)14-10/h7H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyVAYAGVJQVVNKLL-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.76
Rot. Bonds5

About 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine

4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 114044301) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine
PubChem CID114044301
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine
SMILESCCC(C)CN(C)c1nc(N)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-5-7(2)6-15(4)10-9(16(17)18)8(3)13-11(12)14-10/h7H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyVAYAGVJQVVNKLL-UHFFFAOYSA-N
XLogP1.76
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Related Compounds

4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine
CID 114044299
2-chloro-N-ethyl-6-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 114043145
4-N-methyl-4-N-(2-methylbutyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103324681
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 114045293
4-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044198
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187
ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate
CID 153355454
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064999
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
4-methyl-5-nitro-6-prop-2-enoxypyrimidin-2-amine
CID 25421423
2-N-methyl-2-N-(2-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 165354953

Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine (CID 114044301) is 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine is CCC(C)CN(C)c1nc(N)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is VAYAGVJQVVNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-5-7(2)6-15(4)10-9(16(17)18)8(3)13-11(12)14-10/h7H,5-6H2,1-4H3,(H2,12,13,14).
What are the key properties of 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine?
4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 253.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 114044301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).