2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile

C17H21N5S — CID 90921625

IUPAC2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
SMILESCCc1csc(C(C#N)c2ccnc(NC3CCCCC3)n2)n1
InChIInChI=1S/C17H21N5S/c1-2-12-11-23-16(20-12)14(10-18)15-8-9-19-17(22-15)21-13-6-4-3-5-7-13/h8-9,11,13-14H,2-7H2,1H3,(H,19,21,22)
InChIKeyOCTPHVAQYMOMHA-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.90
Rot. Bonds5

About 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile

2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 90921625) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID90921625
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
SMILESCCc1csc(C(C#N)c2ccnc(NC3CCCCC3)n2)n1
InChIInChI=1S/C17H21N5S/c1-2-12-11-23-16(20-12)14(10-18)15-8-9-19-17(22-15)21-13-6-4-3-5-7-13/h8-9,11,13-14H,2-7H2,1H3,(H,19,21,22)
InChIKeyOCTPHVAQYMOMHA-UHFFFAOYSA-N
XLogP3.90
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile (CID 90921625) is 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile is CCc1csc(C(C#N)c2ccnc(NC3CCCCC3)n2)n1.
What is the InChIKey of 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is OCTPHVAQYMOMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-2-12-11-23-16(20-12)14(10-18)15-8-9-19-17(22-15)21-13-6-4-3-5-7-13/h8-9,11,13-14H,2-7H2,1H3,(H,19,21,22).
What are the key properties of 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 327.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 90921625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).