6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine

C11H19N5O2 — CID 80776075

IUPAC6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(c1ncnc(NC)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H19N5O2/c1-5-6-15(8(2)3)11-9(16(17)18)10(12-4)13-7-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyJVHHQEUKMUVWCU-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.05
Rot. Bonds6

About 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine (PubChem CID 80776075) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
PubChem CID80776075
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(c1ncnc(NC)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H19N5O2/c1-5-6-15(8(2)3)11-9(16(17)18)10(12-4)13-7-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyJVHHQEUKMUVWCU-UHFFFAOYSA-N
XLogP2.05
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.05
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

6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]acetamide
CID 80806061
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 78958736
4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 115744805
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545
N-(cyclopropylmethyl)-6-hydrazinyl-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 80905380
N-ethyl-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine (CID 80776075) is 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine is CCCN(c1ncnc(NC)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine?
The InChIKey is JVHHQEUKMUVWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-5-6-15(8(2)3)11-9(16(17)18)10(12-4)13-7-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80776075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).