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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Related Compounds

4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91572365
4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91534143
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 90927631
4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821
2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 90907778
3-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 116965041
N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine
CID 171989250
2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
CID 90921625
2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
CID 11462309
2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90729546
3-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 60961920
2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91307988

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).