3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile

C13H20N6O2 — CID 80787488

IUPAC3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
SMILESCCCNc1ncnc(N(CCC#N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N6O2/c1-4-7-15-12-11(19(20)21)13(17-9-16-12)18(10(2)3)8-5-6-14/h9-10H,4-5,7-8H2,1-3H3,(H,15,16,17)
InChIKeyGHHLUMDDQZMKRX-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.34
Rot. Bonds8

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

3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile (PubChem CID 80787488) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
PubChem CID80787488
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
SMILESCCCNc1ncnc(N(CCC#N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N6O2/c1-4-7-15-12-11(19(20)21)13(17-9-16-12)18(10(2)3)8-5-6-14/h9-10H,4-5,7-8H2,1-3H3,(H,15,16,17)
InChIKeyGHHLUMDDQZMKRX-UHFFFAOYSA-N
XLogP2.34
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.34
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

3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80835262
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 80905468
3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
CID 64585315

Frequently Asked Questions

What is the IUPAC name of 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile (CID 80787488) is 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile is CCCNc1ncnc(N(CCC#N)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The InChIKey is GHHLUMDDQZMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-4-7-15-12-11(19(20)21)13(17-9-16-12)18(10(2)3)8-5-6-14/h9-10H,4-5,7-8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile has a molecular weight of 292.34 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 80787488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).