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

C12H21N5O2 — CID 78958767

IUPAC4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C(C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-8(2)6-9(3)16(5)12-10(17(18)19)11(13-4)14-7-15-12/h7-9H,6H2,1-5H3,(H,13,14,15)
InChIKeyNTGAAMSENISSJK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.30
Rot. Bonds6

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

4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 78958767) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID78958767
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C(C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-8(2)6-9(3)16(5)12-10(17(18)19)11(13-4)14-7-15-12/h7-9H,6H2,1-5H3,(H,13,14,15)
InChIKeyNTGAAMSENISSJK-UHFFFAOYSA-N
XLogP2.30
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.30
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-(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
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]acetamide
CID 80806061
6-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80896203
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 80817532

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine (CID 78958767) is 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(N(C)C(C)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is NTGAAMSENISSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-8(2)6-9(3)16(5)12-10(17(18)19)11(13-4)14-7-15-12/h7-9H,6H2,1-5H3,(H,13,14,15).
What are the key properties of 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine?
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 78958767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).