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

C16H19F2N5O2 — CID 139300281

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)O)n2)n1
InChIInChI=1S/C16H19F2N5O2/c1-9-8-23(22-13(9)14(24)25)15-19-10(2)7-12(21-15)20-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyBLMXNAXXXSJBAK-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.97
Rot. Bonds4

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

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid (PubChem CID 139300281) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid
PubChem CID139300281
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)O)n2)n1
InChIInChI=1S/C16H19F2N5O2/c1-9-8-23(22-13(9)14(24)25)15-19-10(2)7-12(21-15)20-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyBLMXNAXXXSJBAK-UHFFFAOYSA-N
XLogP2.97
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-carboxylic acid?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid (CID 139300281) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)O)n2)n1.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is BLMXNAXXXSJBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c1-9-8-23(22-13(9)14(24)25)15-19-10(2)7-12(21-15)20-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H,24,25)(H,19,20,21).
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 139300281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).