2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile

C12H18N4O — CID 107552017

IUPAC2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile
SMILESCCC(CC)(CO)Nc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-4-12(5-2,8-17)16-11-14-9(3)6-10(7-13)15-11/h6,17H,4-5,8H2,1-3H3,(H,14,15,16)
InChIKeyLSRYWKZVKXUNHG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.62
Rot. Bonds5

About 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile

2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile (PubChem CID 107552017) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile
PubChem CID107552017
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile
SMILESCCC(CC)(CO)Nc1nc(C)cc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-4-12(5-2,8-17)16-11-14-9(3)6-10(7-13)15-11/h6,17H,4-5,8H2,1-3H3,(H,14,15,16)
InChIKeyLSRYWKZVKXUNHG-UHFFFAOYSA-N
XLogP1.62
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(2-methylbutan-2-ylamino)pyrimidine-4-carbonitrile
CID 107543261
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methylbutanoic acid
CID 107543089
2-[3-(hydroxymethyl)pentan-3-ylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 62519552
2-[(2-hydroxy-1-phenylethyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552024
2-ethyl-2-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propane-1,3-diol
CID 107866270
2-[2-(2-hydroxyethyl)pentylamino]-6-methylpyrimidine-4-carbonitrile
CID 106115688
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277189
2-(2,2-dimethylheptylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544876
2-(3-hydroxypentylamino)-6-methylpyrimidine-4-carbonitrile
CID 107545273
2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544597
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile
CID 114010626
6-methyl-2-(2-methylsulfinylethylamino)pyrimidine-4-carbonitrile
CID 107545228

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile (CID 107552017) is 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile is CCC(CC)(CO)Nc1nc(C)cc(C#N)n1.
What is the InChIKey of 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is LSRYWKZVKXUNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-4-12(5-2,8-17)16-11-14-9(3)6-10(7-13)15-11/h6,17H,4-5,8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile?
2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pentan-3-ylamino]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107552017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).