2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile

C12H18N4 — CID 107544278

IUPAC2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile
SMILESCCCC(CC)Nc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4/c1-4-6-10(5-2)15-12-14-9(3)7-11(8-13)16-12/h7,10H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyPXXYTMJQECDLAQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds5

About 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile

2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107544278) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile
PubChem CID107544278
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile
SMILESCCCC(CC)Nc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4/c1-4-6-10(5-2)15-12-14-9(3)7-11(8-13)16-12/h7,10H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyPXXYTMJQECDLAQ-UHFFFAOYSA-N
XLogP2.65
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

N-hexan-3-yl-4-methyl-6-propoxypyrimidin-2-amine
CID 112637434
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-6-methylpyrimidine-4-carbonitrile
CID 107544009
2-(3-hydroxypentylamino)-6-methylpyrimidine-4-carbonitrile
CID 107545273
2-[2-(2-hydroxyethyl)pentylamino]-6-methylpyrimidine-4-carbonitrile
CID 106115688
6-methyl-2-(2-methylbutan-2-ylamino)pyrimidine-4-carbonitrile
CID 107543261
2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544597
2-[(2-hydroxy-1-phenylethyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552024
(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 122049258
6-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]pyrimidine-4-carbonitrile
CID 107551984
2-(pentan-3-ylamino)pyrimidine-4-carbonitrile
CID 107543275
2-(2,2-dimethylheptylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544876
6-methyl-2-pentan-2-yloxypyrimidine-4-carbonitrile
CID 107546085

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile (CID 107544278) is 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile is CCCC(CC)Nc1nc(C)cc(C#N)n1.
What is the InChIKey of 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is PXXYTMJQECDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-4-6-10(5-2)15-12-14-9(3)7-11(8-13)16-12/h7,10H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile?
2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107544278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).