2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol

C22H23FN4O2 — CID 18315654

IUPAC2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3C2C)c1CO
InChIInChI=1S/C22H23FN4O2/c1-13-20(12-28)21(26-22(24-13)25-17-5-3-16(23)4-6-17)27-10-9-15-11-18(29)7-8-19(15)14(27)2/h3-8,11,14,28-29H,9-10,12H2,1-2H3,(H,24,25,26)
InChIKeyYFNHBRISWMKECD-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.99
Rot. Bonds4

About 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol

2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 18315654) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID18315654
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3C2C)c1CO
InChIInChI=1S/C22H23FN4O2/c1-13-20(12-28)21(26-22(24-13)25-17-5-3-16(23)4-6-17)27-10-9-15-11-18(29)7-8-19(15)14(27)2/h3-8,11,14,28-29H,9-10,12H2,1-2H3,(H,24,25,26)
InChIKeyYFNHBRISWMKECD-UHFFFAOYSA-N
XLogP3.99
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 18315654) is 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3C2C)c1CO.
What is the InChIKey of 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is YFNHBRISWMKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-13-20(12-28)21(26-22(24-13)25-17-5-3-16(23)4-6-17)27-10-9-15-11-18(29)7-8-19(15)14(27)2/h3-8,11,14,28-29H,9-10,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 394.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 18315654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).