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

C13H21N5 — CID 22313246

IUPAC3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile
SMILESCCCCCNc1nc(N)nc(C)c1CCC#N
InChIInChI=1S/C13H21N5/c1-3-4-5-9-16-12-11(7-6-8-14)10(2)17-13(15)18-12/h3-7,9H2,1-2H3,(H3,15,16,17,18)
InChIKeySMVIKWIBYJGAIJ-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.43
Rot. Bonds7

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

3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile (PubChem CID 22313246) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile
PubChem CID22313246
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile
SMILESCCCCCNc1nc(N)nc(C)c1CCC#N
InChIInChI=1S/C13H21N5/c1-3-4-5-9-16-12-11(7-6-8-14)10(2)17-13(15)18-12/h3-7,9H2,1-2H3,(H3,15,16,17,18)
InChIKeySMVIKWIBYJGAIJ-UHFFFAOYSA-N
XLogP2.43
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-5,6-dimethylpyrimidine-2,4-diamine
CID 135271001
2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol
CID 134572760
4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
CID 135271020
4-N-butyl-5-(3-indol-1-ylpropyl)-6-methylpyrimidine-2,4-diamine
CID 135271030
2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione
CID 135260424
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
3-[2-(hexylamino)-6-methylphenyl]propanenitrile
CID 174838571
3-(butylamino)-5,6-dimethylpyrazine-2-carbonitrile
CID 134914335
3-(2-amino-4,6-dimethoxypyrimidin-5-yl)propanenitrile
CID 164908424
2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 146938923
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
CID 42614031

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile?
The IUPAC name of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile (CID 22313246) is 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile.
What is the SMILES notation for 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile?
The canonical SMILES for 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile is CCCCCNc1nc(N)nc(C)c1CCC#N.
What is the InChIKey of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile?
The InChIKey is SMVIKWIBYJGAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-3-4-5-9-16-12-11(7-6-8-14)10(2)17-13(15)18-12/h3-7,9H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile?
3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile has a molecular weight of 247.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile is sourced from PubChem (CID 22313246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).