N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine

C19H25F2N5O — CID 139300507

IUPACN-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine
SMILESC=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C19H25F2N5O/c1-5-27-14(4)16-11-17(22-15-6-8-19(20,21)9-7-15)24-18(23-16)26-13(3)10-12(2)25-26/h10-11,15H,4-9H2,1-3H3,(H,22,23,24)
InChIKeyCQDGPMSMWFQEAT-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.28
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine (PubChem CID 139300507) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine
PubChem CID139300507
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine
SMILESC=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C19H25F2N5O/c1-5-27-14(4)16-11-17(22-15-6-8-19(20,21)9-7-15)24-18(23-16)26-13(3)10-12(2)25-26/h10-11,15H,4-9H2,1-3H3,(H,22,23,24)
InChIKeyCQDGPMSMWFQEAT-UHFFFAOYSA-N
XLogP4.28
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.28
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)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine (CID 139300507) is N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine is C=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
The InChIKey is CQDGPMSMWFQEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O/c1-5-27-14(4)16-11-17(22-15-6-8-19(20,21)9-7-15)24-18(23-16)26-13(3)10-12(2)25-26/h10-11,15H,4-9H2,1-3H3,(H,22,23,24).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine has a molecular weight of 377.44 g/mol, XLogP of 4.28, 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)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-ethoxyethenyl)pyrimidin-4-amine is sourced from PubChem (CID 139300507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).