3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile

C20H19N5O — CID 3701721

IUPAC3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile
SMILESCOc1ccc(-c2cncc(-c3cc(NCCC#N)nc(C)n3)c2)cc1
InChIInChI=1S/C20H19N5O/c1-14-24-19(11-20(25-14)23-9-3-8-21)17-10-16(12-22-13-17)15-4-6-18(26-2)7-5-15/h4-7,10-13H,3,9H2,1-2H3,(H,23,24,25)
InChIKeyVOZVFUKTINKMBX-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.85
Rot. Bonds6

About 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile

3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile (PubChem CID 3701721) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile
PubChem CID3701721
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile
SMILESCOc1ccc(-c2cncc(-c3cc(NCCC#N)nc(C)n3)c2)cc1
InChIInChI=1S/C20H19N5O/c1-14-24-19(11-20(25-14)23-9-3-8-21)17-10-16(12-22-13-17)15-4-6-18(26-2)7-5-15/h4-7,10-13H,3,9H2,1-2H3,(H,23,24,25)
InChIKeyVOZVFUKTINKMBX-UHFFFAOYSA-N
XLogP3.85
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(4-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971923
4-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 3653747
2-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 3677248
4-(4-methoxyphenyl)-2-methyl-6-pyridin-3-ylpyrimidine
CID 177437339
2-methyl-N-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-amine
CID 3590842
N-(4-methoxyphenyl)-6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-phenylpyrimidin-4-amine
CID 3590375
N-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 20899006
3-[[6-(ethylamino)pyrazin-2-yl]amino]propanenitrile
CID 126986977
3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971959
6-(4-methoxyphenyl)-2-methyl-N-[(Z)-1-(4-methylphenyl)ethylideneamino]pyrimidin-4-amine
CID 16747550
6-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869510
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile (CID 3701721) is 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile is COc1ccc(-c2cncc(-c3cc(NCCC#N)nc(C)n3)c2)cc1.
What is the InChIKey of 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile?
The InChIKey is VOZVFUKTINKMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-14-24-19(11-20(25-14)23-9-3-8-21)17-10-16(12-22-13-17)15-4-6-18(26-2)7-5-15/h4-7,10-13H,3,9H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile?
3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile has a molecular weight of 345.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 3701721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).