5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one

C18H21ClF2N2O4 — CID 11589462

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(OCCCCO)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H21ClF2N2O4/c1-11(2)23-17(25)15(19)16(22-18(23)26-8-4-3-7-24)27-10-12-5-6-13(20)9-14(12)21/h5-6,9,11,24H,3-4,7-8,10H2,1-2H3
InChIKeyNCVJOLGPKBVARQ-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.49
Rot. Bonds9

About 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one

5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one (PubChem CID 11589462) has the molecular formula C18H21ClF2N2O4 and a molecular weight of 402.83 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one
PubChem CID11589462
Molecular FormulaC18H21ClF2N2O4
Molecular Weight402.83 g/mol
Exact Mass402.12
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(OCCCCO)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C18H21ClF2N2O4/c1-11(2)23-17(25)15(19)16(22-18(23)26-8-4-3-7-24)27-10-12-5-6-13(20)9-14(12)21/h5-6,9,11,24H,3-4,7-8,10H2,1-2H3
InChIKeyNCVJOLGPKBVARQ-UHFFFAOYSA-N
XLogP3.49
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one (CID 11589462) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(OCCCCO)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one?
The InChIKey is NCVJOLGPKBVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N2O4/c1-11(2)23-17(25)15(19)16(22-18(23)26-8-4-3-7-24)27-10-12-5-6-13(20)9-14(12)21/h5-6,9,11,24H,3-4,7-8,10H2,1-2H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one has a molecular weight of 402.83 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11589462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).