4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile

C13H12N4O — CID 106951518

IUPAC4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile
SMILESCNc1nccc(-c2cc(C#N)ccc2OC)n1
InChIInChI=1S/C13H12N4O/c1-15-13-16-6-5-11(17-13)10-7-9(8-14)3-4-12(10)18-2/h3-7H,1-2H3,(H,15,16,17)
InChIKeyMBOWZDYGHNMHNB-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.07
Rot. Bonds3

About 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile

4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 106951518) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile
PubChem CID106951518
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile
SMILESCNc1nccc(-c2cc(C#N)ccc2OC)n1
InChIInChI=1S/C13H12N4O/c1-15-13-16-6-5-11(17-13)10-7-9(8-14)3-4-12(10)18-2/h3-7H,1-2H3,(H,15,16,17)
InChIKeyMBOWZDYGHNMHNB-UHFFFAOYSA-N
XLogP2.07
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
4-(2,4-dimethoxy-3-methylphenyl)-N-methylpyrimidin-2-amine
CID 116900544
4-(3-bromo-2,4-dimethoxyphenyl)-N-methylpyrimidin-2-amine
CID 103524050
3-[6-(ethylamino)pyrimidin-4-yl]-4-methoxybenzonitrile
CID 106951523
4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
CID 106951673
3-(6-amino-3,5-dichloro-2-pyridinyl)-4-methoxybenzonitrile
CID 106951535
3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 150120658
3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile
CID 106951542
3-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-4-methoxybenzonitrile
CID 106951503
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514
3-(5-amino-1,3,4-thiadiazol-2-yl)-4-methoxybenzonitrile
CID 106951468

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile (CID 106951518) is 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile is CNc1nccc(-c2cc(C#N)ccc2OC)n1.
What is the InChIKey of 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is MBOWZDYGHNMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-15-13-16-6-5-11(17-13)10-7-9(8-14)3-4-12(10)18-2/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile?
4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 106951518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).