1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde

C16H22ClN3OSi — CID 165172623

IUPAC1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
SMILESC[Si](C)(C)C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1
InChIInChI=1S/C16H22ClN3OSi/c1-22(2,3)10-7-13-11-18-15(17)19-14(13)20-16(12-21)8-5-4-6-9-16/h11-12H,4-6,8-9H2,1-3H3,(H,18,19,20)
InChIKeyCOWFYCXGJAZNOI-UHFFFAOYSA-N
MW335.91 g/mol
LogP3.67
Rot. Bonds3

About 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde

1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde (PubChem CID 165172623) has the molecular formula C16H22ClN3OSi and a molecular weight of 335.91 g/mol. Its IUPAC name is 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
PubChem CID165172623
Molecular FormulaC16H22ClN3OSi
Molecular Weight335.91 g/mol
Exact Mass335.12
IUPAC Name1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
SMILESC[Si](C)(C)C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1
InChIInChI=1S/C16H22ClN3OSi/c1-22(2,3)10-7-13-11-18-15(17)19-14(13)20-16(12-21)8-5-4-6-9-16/h11-12H,4-6,8-9H2,1-3H3,(H,18,19,20)
InChIKeyCOWFYCXGJAZNOI-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde
CID 138598075
3-[2-Chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynylcarbamic acid
CID 138598174
1-[[2-Chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 138598402
tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 138616300
3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl N-tert-butylcarbamate
CID 153409563
[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate
CID 155169307
[(2S)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl] carbamate
CID 155169309
4-[2-Chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid
CID 155169313
[(2R)-4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-yl]carbamic acid
CID 155169319
2-[2-Chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 162360052
1-[[5-(2-Bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
CID 162360136
1-[1-[[5-(2-Bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone
CID 162360423

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde (CID 165172623) is 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde is C[Si](C)(C)C#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1.
What is the InChIKey of 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
The InChIKey is COWFYCXGJAZNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OSi/c1-22(2,3)10-7-13-11-18-15(17)19-14(13)20-16(12-21)8-5-4-6-9-16/h11-12H,4-6,8-9H2,1-3H3,(H,18,19,20).
What are the key properties of 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde has a molecular weight of 335.91 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 165172623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).