2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile

C16H16N4 — CID 123322334

IUPAC2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile
SMILESCNc1ncc(-c2ccc(C(C#N)C3CC3)cc2)cn1
InChIInChI=1S/C16H16N4/c1-18-16-19-9-14(10-20-16)11-2-4-12(5-3-11)15(8-17)13-6-7-13/h2-5,9-10,13,15H,6-7H2,1H3,(H,18,19,20)
InChIKeyGCWUWIDDSYDYHC-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.20
Rot. Bonds4

About 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile

2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile (PubChem CID 123322334) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile
PubChem CID123322334
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile
SMILESCNc1ncc(-c2ccc(C(C#N)C3CC3)cc2)cn1
InChIInChI=1S/C16H16N4/c1-18-16-19-9-14(10-20-16)11-2-4-12(5-3-11)15(8-17)13-6-7-13/h2-5,9-10,13,15H,6-7H2,1H3,(H,18,19,20)
InChIKeyGCWUWIDDSYDYHC-UHFFFAOYSA-N
XLogP3.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile?
The IUPAC name of 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile (CID 123322334) is 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile?
The canonical SMILES for 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile is CNc1ncc(-c2ccc(C(C#N)C3CC3)cc2)cn1.
What is the InChIKey of 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile?
The InChIKey is GCWUWIDDSYDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-18-16-19-9-14(10-20-16)11-2-4-12(5-3-11)15(8-17)13-6-7-13/h2-5,9-10,13,15H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile?
2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[4-[2-(methylamino)pyrimidin-5-yl]phenyl]acetonitrile is sourced from PubChem (CID 123322334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).