6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile

C12H18N4O — CID 107545023

IUPAC6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile
SMILESCCCOCCCNc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-3-6-17-7-4-5-14-12-15-10(2)8-11(9-13)16-12/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyZPUOHMYMLVLJNF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.89
Rot. Bonds7

About 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile

6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile (PubChem CID 107545023) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile
PubChem CID107545023
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile
SMILESCCCOCCCNc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-3-6-17-7-4-5-14-12-15-10(2)8-11(9-13)16-12/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyZPUOHMYMLVLJNF-UHFFFAOYSA-N
XLogP1.89
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropylamino)-6-methylpyrimidine-4-carbonitrile
CID 110383439
2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544597
2-[3-(4-aminocyclohexyl)oxypropylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552537
N-(2-butoxyethyl)-4,6-dimethylpyrimidin-2-amine
CID 61175879
2-(2,2-dimethylheptylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544876
6-methyl-2-(3-methylsulfinylpropylamino)pyrimidine-4-carbonitrile
CID 107545250
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbothioamide
CID 107547891
2-[2-(dimethylamino)ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 110383441
6-methyl-2-(2-methylbutan-2-ylamino)pyrimidine-4-carbonitrile
CID 107543261
4-methyl-N-(3-propoxypropyl)pyrimidin-2-amine
CID 82944082
2-(3-hydroxypentylamino)-6-methylpyrimidine-4-carbonitrile
CID 107545273
N-[3-(2-aminoethoxy)propyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 106308368

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile?
The IUPAC name of 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile (CID 107545023) is 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile is CCCOCCCNc1nc(C)cc(C#N)n1.
What is the InChIKey of 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile?
The InChIKey is ZPUOHMYMLVLJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-3-6-17-7-4-5-14-12-15-10(2)8-11(9-13)16-12/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile?
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).