2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile

C19H25N5S — CID 69310019

IUPAC2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
SMILESCC(C)(C)C1=CSC(=C(C#N)c2ccnc(NC3CCCCC3)n2)N1
InChIInChI=1S/C19H25N5S/c1-19(2,3)16-12-25-17(24-16)14(11-20)15-9-10-21-18(23-15)22-13-7-5-4-6-8-13/h9-10,12-13,24H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyPGWKQKZVIACKQC-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.64
Rot. Bonds3

About 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile

2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 69310019) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
PubChem CID69310019
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
SMILESCC(C)(C)C1=CSC(=C(C#N)c2ccnc(NC3CCCCC3)n2)N1
InChIInChI=1S/C19H25N5S/c1-19(2,3)16-12-25-17(24-16)14(11-20)15-9-10-21-18(23-15)22-13-7-5-4-6-8-13/h9-10,12-13,24H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyPGWKQKZVIACKQC-UHFFFAOYSA-N
XLogP4.64
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile (CID 69310019) is 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile is CC(C)(C)C1=CSC(=C(C#N)c2ccnc(NC3CCCCC3)n2)N1.
What is the InChIKey of 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is PGWKQKZVIACKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S/c1-19(2,3)16-12-25-17(24-16)14(11-20)15-9-10-21-18(23-15)22-13-7-5-4-6-8-13/h9-10,12-13,24H,4-8H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile?
2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 355.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69310019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).