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

C16H19F2N5O — CID 139300181

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C=O)n2)n1
InChIInChI=1S/C16H19F2N5O/c1-10-8-23(22-13(10)9-24)15-19-11(2)7-14(21-15)20-12-3-5-16(17,18)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyWMACJWISXOENBZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.08
Rot. Bonds4

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

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde (PubChem CID 139300181) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde
PubChem CID139300181
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C=O)n2)n1
InChIInChI=1S/C16H19F2N5O/c1-10-8-23(22-13(10)9-24)15-19-11(2)7-14(21-15)20-12-3-5-16(17,18)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyWMACJWISXOENBZ-UHFFFAOYSA-N
XLogP3.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.08
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]-4-methylpyrazole-3-carbaldehyde?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde (CID 139300181) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C=O)n2)n1.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
The InChIKey is WMACJWISXOENBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-10-8-23(22-13(10)9-24)15-19-11(2)7-14(21-15)20-12-3-5-16(17,18)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde has a molecular weight of 335.36 g/mol, XLogP of 3.08, 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]-4-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 139300181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).