2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile

C12H18N6O2 — CID 80810448

IUPAC2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCCNc1ncnc(N(C)CC(C)C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-4-5-14-11-10(18(19)20)12(16-8-15-11)17(3)7-9(2)6-13/h8-9H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyNIUIUYDGHZSWNM-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.80
Rot. Bonds7

About 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile

2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 80810448) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
PubChem CID80810448
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCCNc1ncnc(N(C)CC(C)C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-4-5-14-11-10(18(19)20)12(16-8-15-11)17(3)7-9(2)6-13/h8-9H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyNIUIUYDGHZSWNM-UHFFFAOYSA-N
XLogP1.80
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80835262
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
CID 106918722
3-[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80810135
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
3-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]-methylamino]-2-methylpropanenitrile
CID 102757278
2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810451
3-[[2,5-dimethyl-6-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811510
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile (CID 80810448) is 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile is CCCNc1ncnc(N(C)CC(C)C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is NIUIUYDGHZSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-4-5-14-11-10(18(19)20)12(16-8-15-11)17(3)7-9(2)6-13/h8-9H,4-5,7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 278.32 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80810448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).