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

C23H31FN4O3 — CID 165385705

IUPAC4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCOC1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1
InChIInChI=1S/C23H31FN4O3/c1-2-30-20-9-3-17(4-10-20)16-31-22-21(24)15-25-23(27-22)26-18-5-7-19(8-6-18)28-11-13-29-14-12-28/h5-8,15,17,20H,2-4,9-14,16H2,1H3,(H,25,26,27)
InChIKeyQNRYCGXVFKYCFE-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.17
Rot. Bonds8

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

4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 165385705) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID165385705
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCOC1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1
InChIInChI=1S/C23H31FN4O3/c1-2-30-20-9-3-17(4-10-20)16-31-22-21(24)15-25-23(27-22)26-18-5-7-19(8-6-18)28-11-13-29-14-12-28/h5-8,15,17,20H,2-4,9-14,16H2,1H3,(H,25,26,27)
InChIKeyQNRYCGXVFKYCFE-UHFFFAOYSA-N
XLogP4.17
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 165385705) is 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is CCOC1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1.
What is the InChIKey of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is QNRYCGXVFKYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-2-30-20-9-3-17(4-10-20)16-31-22-21(24)15-25-23(27-22)26-18-5-7-19(8-6-18)28-11-13-29-14-12-28/h5-8,15,17,20H,2-4,9-14,16H2,1H3,(H,25,26,27).
What are the key properties of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 430.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165385705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).