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

C20H25F2N5O — CID 139300459

IUPAC2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine
SMILESC=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C20H25F2N5O/c1-3-28-13(2)17-12-18(23-15-6-9-20(21,22)10-7-15)25-19(24-17)27-11-8-16(26-27)14-4-5-14/h8,11-12,14-15H,2-7,9-10H2,1H3,(H,23,24,25)
InChIKeyLECBSXBAGNNXQH-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.54
Rot. Bonds7

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

2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine (PubChem CID 139300459) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine
PubChem CID139300459
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine
SMILESC=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C20H25F2N5O/c1-3-28-13(2)17-12-18(23-15-6-9-20(21,22)10-7-15)25-19(24-17)27-11-8-16(26-27)14-4-5-14/h8,11-12,14-15H,2-7,9-10H2,1H3,(H,23,24,25)
InChIKeyLECBSXBAGNNXQH-UHFFFAOYSA-N
XLogP4.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.54
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 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
The IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine (CID 139300459) is 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine is C=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.
What is the InChIKey of 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
The InChIKey is LECBSXBAGNNXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-3-28-13(2)17-12-18(23-15-6-9-20(21,22)10-7-15)25-19(24-17)27-11-8-16(26-27)14-4-5-14/h8,11-12,14-15H,2-7,9-10H2,1H3,(H,23,24,25).
What are the key properties of 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine?
2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine has a molecular weight of 389.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)pyrimidin-4-amine is sourced from PubChem (CID 139300459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).