3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile

C19H17N5 — CID 133333100

IUPAC3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCc1cc(NC(C)c2cccc(C#N)c2)nc(-c2cccnc2)n1
InChIInChI=1S/C19H17N5/c1-13-9-18(24-19(22-13)17-7-4-8-21-12-17)23-14(2)16-6-3-5-15(10-16)11-20/h3-10,12,14H,1-2H3,(H,22,23,24)
InChIKeyQWUSEGQNZKDWNS-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.89
Rot. Bonds4

About 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile

3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 133333100) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
PubChem CID133333100
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCc1cc(NC(C)c2cccc(C#N)c2)nc(-c2cccnc2)n1
InChIInChI=1S/C19H17N5/c1-13-9-18(24-19(22-13)17-7-4-8-21-12-17)23-14(2)16-6-3-5-15(10-16)11-20/h3-10,12,14H,1-2H3,(H,22,23,24)
InChIKeyQWUSEGQNZKDWNS-UHFFFAOYSA-N
XLogP3.89
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile (CID 133333100) is 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile is Cc1cc(NC(C)c2cccc(C#N)c2)nc(-c2cccnc2)n1.
What is the InChIKey of 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is QWUSEGQNZKDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-13-9-18(24-19(22-13)17-7-4-8-21-12-17)23-14(2)16-6-3-5-15(10-16)11-20/h3-10,12,14H,1-2H3,(H,22,23,24).
What are the key properties of 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 133333100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).