3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile

C11H16N6O2 — CID 80810825

IUPAC3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
SMILESCNc1ncnc(N(CCC#N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O2/c1-8(2)16(6-4-5-12)11-9(17(18)19)10(13-3)14-7-15-11/h7-8H,4,6H2,1-3H3,(H,13,14,15)
InChIKeyJPIUZMGUULVLEO-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.55
Rot. Bonds6

About 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile

3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile (PubChem CID 80810825) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
PubChem CID80810825
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
SMILESCNc1ncnc(N(CCC#N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O2/c1-8(2)16(6-4-5-12)11-9(17(18)19)10(13-3)14-7-15-11/h7-8H,4,6H2,1-3H3,(H,13,14,15)
InChIKeyJPIUZMGUULVLEO-UHFFFAOYSA-N
XLogP1.55
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.55
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-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]acetamide
CID 80806061
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
CID 64585315
3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 80905468
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile (CID 80810825) is 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile is CNc1ncnc(N(CCC#N)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The InChIKey is JPIUZMGUULVLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-8(2)16(6-4-5-12)11-9(17(18)19)10(13-3)14-7-15-11/h7-8H,4,6H2,1-3H3,(H,13,14,15).
What are the key properties of 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile has a molecular weight of 264.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 80810825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).