2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile

C16H18N4O — CID 107544314

IUPAC2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile
SMILESCCC(C)Oc1cccc(Nc2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C16H18N4O/c1-4-12(3)21-15-7-5-6-13(9-15)19-16-18-11(2)8-14(10-17)20-16/h5-9,12H,4H2,1-3H3,(H,18,19,20)
InChIKeyKLMIRNQEGCWCCW-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.58
Rot. Bonds5

About 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile

2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107544314) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile
PubChem CID107544314
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile
SMILESCCC(C)Oc1cccc(Nc2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C16H18N4O/c1-4-12(3)21-15-7-5-6-13(9-15)19-16-18-11(2)8-14(10-17)20-16/h5-9,12H,4H2,1-3H3,(H,18,19,20)
InChIKeyKLMIRNQEGCWCCW-UHFFFAOYSA-N
XLogP3.58
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-butan-2-yloxyanilino)pyrimidine-4-carbonitrile
CID 107544315
2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383534
N-(3-butan-2-yloxyphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 63548911
2-(3,5-dimethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 107543373
2-N-(3-butan-2-yloxyphenyl)-6-methylpyridine-2,3-diamine
CID 81133161
2-[(6-ethoxy-3-pyridinyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544878
4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
CID 104711861
N-(3-butan-2-yloxyphenyl)-6-hydrazinylpyridin-2-amine
CID 80908739
2-[(6-bromonaphthalen-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544919
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383536
4-N-(3-butan-2-yloxyphenyl)-2-methyl-1H-imidazole-4,5-diamine
CID 55060202
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile (CID 107544314) is 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile is CCC(C)Oc1cccc(Nc2nc(C)cc(C#N)n2)c1.
What is the InChIKey of 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is KLMIRNQEGCWCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-4-12(3)21-15-7-5-6-13(9-15)19-16-18-11(2)8-14(10-17)20-16/h5-9,12H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile?
2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107544314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).