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

C15H17F2N5O — CID 139300376

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)n1
InChIInChI=1S/C15H17F2N5O/c1-10-8-13(19-11-2-5-15(16,17)6-3-11)20-14(18-10)22-7-4-12(9-23)21-22/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,19,20)
InChIKeyHEJPSXGDBCCZGZ-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.77
Rot. Bonds4

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

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde (PubChem CID 139300376) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde
PubChem CID139300376
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)n1
InChIInChI=1S/C15H17F2N5O/c1-10-8-13(19-11-2-5-15(16,17)6-3-11)20-14(18-10)22-7-4-12(9-23)21-22/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,19,20)
InChIKeyHEJPSXGDBCCZGZ-UHFFFAOYSA-N
XLogP2.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.77
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 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde (CID 139300376) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)n1.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde?
The InChIKey is HEJPSXGDBCCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c1-10-8-13(19-11-2-5-15(16,17)6-3-11)20-14(18-10)22-7-4-12(9-23)21-22/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde has a molecular weight of 321.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 139300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).