4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C21H25F3N4O2 — CID 165385720

IUPAC4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1OCC1CCC(F)(F)CC1
InChIInChI=1S/C21H25F3N4O2/c22-18-13-25-20(27-19(18)30-14-15-5-7-21(23,24)8-6-15)26-16-1-3-17(4-2-16)28-9-11-29-12-10-28/h1-4,13,15H,5-12,14H2,(H,25,26,27)
InChIKeyJHZYGDJHIQFMIJ-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.40
Rot. Bonds6

About 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 165385720) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID165385720
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1OCC1CCC(F)(F)CC1
InChIInChI=1S/C21H25F3N4O2/c22-18-13-25-20(27-19(18)30-14-15-5-7-21(23,24)8-6-15)26-16-1-3-17(4-2-16)28-9-11-29-12-10-28/h1-4,13,15H,5-12,14H2,(H,25,26,27)
InChIKeyJHZYGDJHIQFMIJ-UHFFFAOYSA-N
XLogP4.40
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 165385720) is 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1OCC1CCC(F)(F)CC1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is JHZYGDJHIQFMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-18-13-25-20(27-19(18)30-14-15-5-7-21(23,24)8-6-15)26-16-1-3-17(4-2-16)28-9-11-29-12-10-28/h1-4,13,15H,5-12,14H2,(H,25,26,27).
What are the key properties of 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 422.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165385720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).