4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one

C17H21ClFN3O2 — CID 155566856

IUPAC4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(C)c1nc(C(OC)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H21ClFN3O2/c1-5-9-22(3)17-20-14(10(2)16(23)21-17)15(24-4)13-11(18)7-6-8-12(13)19/h6-8,15H,5,9H2,1-4H3,(H,20,21,23)
InChIKeyXCHUPALTVUYYID-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.45
Rot. Bonds6

About 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one

4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one (PubChem CID 155566856) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one
PubChem CID155566856
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(C)c1nc(C(OC)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H21ClFN3O2/c1-5-9-22(3)17-20-14(10(2)16(23)21-17)15(24-4)13-11(18)7-6-8-12(13)19/h6-8,15H,5,9H2,1-4H3,(H,20,21,23)
InChIKeyXCHUPALTVUYYID-UHFFFAOYSA-N
XLogP3.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one (CID 155566856) is 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one is CCCN(C)c1nc(C(OC)c2c(F)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XCHUPALTVUYYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c1-5-9-22(3)17-20-14(10(2)16(23)21-17)15(24-4)13-11(18)7-6-8-12(13)19/h6-8,15H,5,9H2,1-4H3,(H,20,21,23).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one has a molecular weight of 353.83 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 155566856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).