2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

C22H25N5S — CID 90941252

IUPAC2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESCC(C)CCC(C)Nc1nccc(C(C#N)c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C22H25N5S/c1-15(2)9-10-16(3)25-22-24-12-11-19(27-22)18(13-23)21-26-20(14-28-21)17-7-5-4-6-8-17/h4-8,11-12,14-16,18H,9-10H2,1-3H3,(H,24,25,27)
InChIKeyFHVPVZQMVHRGES-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.49
Rot. Bonds8

About 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 90941252) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID90941252
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESCC(C)CCC(C)Nc1nccc(C(C#N)c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C22H25N5S/c1-15(2)9-10-16(3)25-22-24-12-11-19(27-22)18(13-23)21-26-20(14-28-21)17-7-5-4-6-8-17/h4-8,11-12,14-16,18H,9-10H2,1-3H3,(H,24,25,27)
InChIKeyFHVPVZQMVHRGES-UHFFFAOYSA-N
XLogP5.49
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (CID 90941252) is 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is CC(C)CCC(C)Nc1nccc(C(C#N)c2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is FHVPVZQMVHRGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-15(2)9-10-16(3)25-22-24-12-11-19(27-22)18(13-23)21-26-20(14-28-21)17-7-5-4-6-8-17/h4-8,11-12,14-16,18H,9-10H2,1-3H3,(H,24,25,27).
What are the key properties of 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 391.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 90941252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).