2-(hexylamino)-6-methylpyrimidine-4-carbonitrile

C12H18N4 — CID 107544597

IUPAC2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
SMILESCCCCCCNc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4/c1-3-4-5-6-7-14-12-15-10(2)8-11(9-13)16-12/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyXEGJTMJKKIQNRF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds6

About 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile

2-(hexylamino)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107544597) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
PubChem CID107544597
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
SMILESCCCCCCNc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4/c1-3-4-5-6-7-14-12-15-10(2)8-11(9-13)16-12/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyXEGJTMJKKIQNRF-UHFFFAOYSA-N
XLogP2.65
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile
CID 107545023
2-(2,2-dimethylheptylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544876
2-(3-methoxypropylamino)-6-methylpyrimidine-4-carbonitrile
CID 110383439
6-methyl-2-(3-methylsulfinylpropylamino)pyrimidine-4-carbonitrile
CID 107545250
4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
CID 5276785
2-[2-(dimethylamino)ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 110383441
6-methyl-2-(2-methylbutan-2-ylamino)pyrimidine-4-carbonitrile
CID 107543261
2-(3-hydroxypentylamino)-6-methylpyrimidine-4-carbonitrile
CID 107545273
2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544221
4-(butylamino)-6-methylpyridine-2-carbonitrile
CID 130678948
6-methyl-2-(2-methylsulfinylethylamino)pyrimidine-4-carbonitrile
CID 107545228
2-[3-(4-aminocyclohexyl)oxypropylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552537

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile (CID 107544597) is 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile is CCCCCCNc1nc(C)cc(C#N)n1.
What is the InChIKey of 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is XEGJTMJKKIQNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-3-4-5-6-7-14-12-15-10(2)8-11(9-13)16-12/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile?
2-(hexylamino)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107544597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).