[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol

C19H18N4O3 — CID 66931162

IUPAC[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
SMILESCN(c1ccnc(Nc2cccc(CO)c2)n1)c1cccc2c1OCO2
InChIInChI=1S/C19H18N4O3/c1-23(15-6-3-7-16-18(15)26-12-25-16)17-8-9-20-19(22-17)21-14-5-2-4-13(10-14)11-24/h2-10,24H,11-12H2,1H3,(H,20,21,22)
InChIKeyUKOYIUHKZHWYIJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.21
Rot. Bonds5

About [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol

[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 66931162) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID66931162
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
SMILESCN(c1ccnc(Nc2cccc(CO)c2)n1)c1cccc2c1OCO2
InChIInChI=1S/C19H18N4O3/c1-23(15-6-3-7-16-18(15)26-12-25-16)17-8-9-20-19(22-17)21-14-5-2-4-13(10-14)11-24/h2-10,24H,11-12H2,1H3,(H,20,21,22)
InChIKeyUKOYIUHKZHWYIJ-UHFFFAOYSA-N
XLogP3.21
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol (CID 66931162) is [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol is CN(c1ccnc(Nc2cccc(CO)c2)n1)c1cccc2c1OCO2.
What is the InChIKey of [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is UKOYIUHKZHWYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-23(15-6-3-7-16-18(15)26-12-25-16)17-8-9-20-19(22-17)21-14-5-2-4-13(10-14)11-24/h2-10,24H,11-12H2,1H3,(H,20,21,22).
What are the key properties of [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 350.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 66931162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).