1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol

C16H20F2N4O — CID 110019544

IUPAC1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol
SMILESCN(Cc1cnc(N(C)C)nc1)CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N4O/c1-21(2)16-19-7-11(8-20-16)9-22(3)10-15(23)12-4-5-13(17)14(18)6-12/h4-8,15,23H,9-10H2,1-3H3
InChIKeySSMSRJVHFOOCRW-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.99
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol

1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol (PubChem CID 110019544) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol
PubChem CID110019544
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol
SMILESCN(Cc1cnc(N(C)C)nc1)CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N4O/c1-21(2)16-19-7-11(8-20-16)9-22(3)10-15(23)12-4-5-13(17)14(18)6-12/h4-8,15,23H,9-10H2,1-3H3
InChIKeySSMSRJVHFOOCRW-UHFFFAOYSA-N
XLogP1.99
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897865
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 110897730
1-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110019576
2-[bis(2-methylpropyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217067
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966
2-[bis(2-hydroxyethyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217071
1-[4-(aminomethyl)phenyl]-2-[(4-fluorophenyl)methyl-methylamino]ethanol
CID 43575790
1-(3,4-difluorophenyl)ethane-1,2-diol
CID 71469386
1-(4-fluoro-3-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanol
CID 82216731
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
1-(3,4-difluorophenyl)-2-[methyl(1-thiophen-2-ylethyl)amino]ethanol
CID 110897675

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol (CID 110019544) is 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol is CN(Cc1cnc(N(C)C)nc1)CC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol?
The InChIKey is SSMSRJVHFOOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O/c1-21(2)16-19-7-11(8-20-16)9-22(3)10-15(23)12-4-5-13(17)14(18)6-12/h4-8,15,23H,9-10H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol?
1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol has a molecular weight of 322.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 110019544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).