3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile

C16H16N4O — CID 106951542

IUPAC3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1nc(C2CC2)nc(N)c1C
InChIInChI=1S/C16H16N4O/c1-9-14(19-16(11-4-5-11)20-15(9)18)12-7-10(8-17)3-6-13(12)21-2/h3,6-7,11H,4-5H2,1-2H3,(H2,18,19,20)
InChIKeyCPHRXADXGAMMIG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.79
Rot. Bonds3

About 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile

3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile (PubChem CID 106951542) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile
PubChem CID106951542
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1nc(C2CC2)nc(N)c1C
InChIInChI=1S/C16H16N4O/c1-9-14(19-16(11-4-5-11)20-15(9)18)12-7-10(8-17)3-6-13(12)21-2/h3,6-7,11H,4-5H2,1-2H3,(H2,18,19,20)
InChIKeyCPHRXADXGAMMIG-UHFFFAOYSA-N
XLogP2.79
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-amino-3,5-dichloro-2-pyridinyl)-4-methoxybenzonitrile
CID 106951535
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514
2-cyclopropyl-6-(2-methoxy-3,4-dimethylphenyl)-5-methylpyrimidin-4-amine
CID 103434518
4-[(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80982222
3-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-4-methoxybenzonitrile
CID 106951503
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
6-(2-chlorophenyl)-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80975338
2-cyclopropyl-6-(furan-2-yl)-5-methylpyrimidin-4-amine
CID 80977406
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
3-(5-amino-1,3,4-thiadiazol-2-yl)-4-methoxybenzonitrile
CID 106951468
4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 106951518
4-N-(3-bromo-4-methoxyphenyl)-2-cyclopropyl-5-methylpyrimidine-4,6-diamine
CID 80982612

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile (CID 106951542) is 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1nc(C2CC2)nc(N)c1C.
What is the InChIKey of 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile?
The InChIKey is CPHRXADXGAMMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-9-14(19-16(11-4-5-11)20-15(9)18)12-7-10(8-17)3-6-13(12)21-2/h3,6-7,11H,4-5H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile?
3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 106951542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).