[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate

C16H20F2N6O2 — CID 139300211

IUPAC[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate
SMILESCc1ccn(-c2nc(COC(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C16H20F2N6O2/c1-10-4-7-24(23-10)15-21-12(9-26-14(19)25)8-13(22-15)20-11-2-5-16(17,18)6-3-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,19,25)(H,20,21,22)
InChIKeyHTOAGGNARNBCFS-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.56
Rot. Bonds5

About [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate

[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate (PubChem CID 139300211) has the molecular formula C16H20F2N6O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate
PubChem CID139300211
Molecular FormulaC16H20F2N6O2
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC Name[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate
SMILESCc1ccn(-c2nc(COC(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C16H20F2N6O2/c1-10-4-7-24(23-10)15-21-12(9-26-14(19)25)8-13(22-15)20-11-2-5-16(17,18)6-3-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,19,25)(H,20,21,22)
InChIKeyHTOAGGNARNBCFS-UHFFFAOYSA-N
XLogP2.56
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate (CID 139300211) is [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate is Cc1ccn(-c2nc(COC(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate?
The InChIKey is HTOAGGNARNBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O2/c1-10-4-7-24(23-10)15-21-12(9-26-14(19)25)8-13(22-15)20-11-2-5-16(17,18)6-3-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,19,25)(H,20,21,22).
What are the key properties of [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate?
[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate has a molecular weight of 366.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate is sourced from PubChem (CID 139300211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).