1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

C22H23ClFN3O3 — CID 134290748

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C(C)(C)O)ccc2C)nc1=O
InChIInChI=1S/C22H23ClFN3O3/c1-13-5-6-15(22(2,3)29)9-18(13)25-21-26-20(28)19(30-4)12-27(21)11-14-7-16(23)10-17(24)8-14/h5-10,12,29H,11H2,1-4H3,(H,25,26,28)
InChIKeyRYIDHCKDAWSQPR-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.37
Rot. Bonds6

About 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290748) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290748
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C(C)(C)O)ccc2C)nc1=O
InChIInChI=1S/C22H23ClFN3O3/c1-13-5-6-15(22(2,3)29)9-18(13)25-21-26-20(28)19(30-4)12-27(21)11-14-7-16(23)10-17(24)8-14/h5-10,12,29H,11H2,1-4H3,(H,25,26,28)
InChIKeyRYIDHCKDAWSQPR-UHFFFAOYSA-N
XLogP4.37
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134290748) is 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C(C)(C)O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is RYIDHCKDAWSQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-13-5-6-15(22(2,3)29)9-18(13)25-21-26-20(28)19(30-4)12-27(21)11-14-7-16(23)10-17(24)8-14/h5-10,12,29H,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 431.90 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).