[2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol

C22H23FN4O — CID 18613781

IUPAC[2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1CO
InChIInChI=1S/C22H23FN4O/c1-14-20(13-28)21(26-22(24-14)25-18-9-7-17(23)8-10-18)27-12-11-16-5-3-4-6-19(16)15(27)2/h3-10,15,28H,11-13H2,1-2H3,(H,24,25,26)
InChIKeyHAASDWOKLDBJAK-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.28
Rot. Bonds4

About [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol

[2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol (PubChem CID 18613781) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol
PubChem CID18613781
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name[2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1CO
InChIInChI=1S/C22H23FN4O/c1-14-20(13-28)21(26-22(24-14)25-18-9-7-17(23)8-10-18)27-12-11-16-5-3-4-6-19(16)15(27)2/h3-10,15,28H,11-13H2,1-2H3,(H,24,25,26)
InChIKeyHAASDWOKLDBJAK-UHFFFAOYSA-N
XLogP4.28
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol with MolForge

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Related Compounds

Revaprazan
CID 204104
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 11963546
Revaprazan Hydrochloride
CID 204103
6-Ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 23647915
2-(4-{4-[(1-Phenylethyl)amino]quinazolin-2-yl}piperazin-1-yl)ethanol
CID 2989844
2-[4-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-methyl-pyridin-2-ylamino]-ethanol
CID 9835485
[4-Amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-yl]-methanol
CID 9856417
2-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-methyl-pyridin-4-ylamino]-ethanol
CID 9921863
2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride
CID 18315831
(3S)-3-[(2-amino-6-fluoroquinazolin-4-yl)amino]hexan-1-ol
CID 71041303
(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol
CID 71041781
(3S)-3-[(2-amino-7-fluoroquinazolin-4-yl)amino]hexan-1-ol
CID 71041841

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol (CID 18613781) is [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1CO.
What is the InChIKey of [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol?
The InChIKey is HAASDWOKLDBJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-20(13-28)21(26-22(24-14)25-18-9-7-17(23)8-10-18)27-12-11-16-5-3-4-6-19(16)15(27)2/h3-10,15,28H,11-13H2,1-2H3,(H,24,25,26).
What are the key properties of [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol?
[2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol has a molecular weight of 378.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-4-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 18613781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).