2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde

C15H16F2N4OS — CID 139300321

IUPAC2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C=O)cs2)n1
InChIInChI=1S/C15H16F2N4OS/c1-9-6-12(19-10-2-4-15(16,17)5-3-10)21-13(18-9)14-20-11(7-22)8-23-14/h6-8,10H,2-5H2,1H3,(H,18,19,21)
InChIKeyGHOWCEHUQFDQKN-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde

2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde (PubChem CID 139300321) has the molecular formula C15H16F2N4OS and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde
PubChem CID139300321
Molecular FormulaC15H16F2N4OS
Molecular Weight338.38 g/mol
Exact Mass338.10
IUPAC Name2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C=O)cs2)n1
InChIInChI=1S/C15H16F2N4OS/c1-9-6-12(19-10-2-4-15(16,17)5-3-10)21-13(18-9)14-20-11(7-22)8-23-14/h6-8,10H,2-5H2,1H3,(H,18,19,21)
InChIKeyGHOWCEHUQFDQKN-UHFFFAOYSA-N
XLogP3.71
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde (CID 139300321) is 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde is Cc1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C=O)cs2)n1.
What is the InChIKey of 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is GHOWCEHUQFDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4OS/c1-9-6-12(19-10-2-4-15(16,17)5-3-10)21-13(18-9)14-20-11(7-22)8-23-14/h6-8,10H,2-5H2,1H3,(H,18,19,21).
What are the key properties of 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde?
2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 338.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 139300321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).