N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

C18H23F2N5O — CID 139300579

IUPACN-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESC=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1
InChIInChI=1S/C18H23F2N5O/c1-4-26-13(3)15-11-16(21-14-5-8-18(19,20)9-6-14)23-17(22-15)25-10-7-12(2)24-25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,21,22,23)
InChIKeyBPFMKPILEXDHTB-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.97
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 139300579) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID139300579
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC NameN-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESC=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1
InChIInChI=1S/C18H23F2N5O/c1-4-26-13(3)15-11-16(21-14-5-8-18(19,20)9-6-14)23-17(22-15)25-10-7-12(2)24-25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,21,22,23)
InChIKeyBPFMKPILEXDHTB-UHFFFAOYSA-N
XLogP3.97
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (CID 139300579) is N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is C=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is BPFMKPILEXDHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O/c1-4-26-13(3)15-11-16(21-14-5-8-18(19,20)9-6-14)23-17(22-15)25-10-7-12(2)24-25/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,21,22,23).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 363.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 139300579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).