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

C18H16N4O3 — CID 66931137

IUPAC[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1
InChIInChI=1S/C18H16N4O3/c23-10-12-3-1-4-13(9-12)20-18-19-8-7-16(22-18)21-14-5-2-6-15-17(14)25-11-24-15/h1-9,23H,10-11H2,(H2,19,20,21,22)
InChIKeyHXGCBKJTMOIUKD-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.18
Rot. Bonds5

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

[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 66931137) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID66931137
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1
InChIInChI=1S/C18H16N4O3/c23-10-12-3-1-4-13(9-12)20-18-19-8-7-16(22-18)21-14-5-2-6-15-17(14)25-11-24-15/h1-9,23H,10-11H2,(H2,19,20,21,22)
InChIKeyHXGCBKJTMOIUKD-UHFFFAOYSA-N
XLogP3.18
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
CID 66931162
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25011729
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
3-[[2-(3-ethylanilino)pyrimidin-4-yl]amino]-4-methylphenol
CID 123833120
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 66931311
2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 59468537
S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine
CID 143015859
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
2-N-[3-[2-(4-ethylpiperazin-1-yl)ethyl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 171509372
3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 66931125
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol (CID 66931137) is [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol is OCc1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1.
What is the InChIKey of [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is HXGCBKJTMOIUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-10-12-3-1-4-13(9-12)20-18-19-8-7-16(22-18)21-14-5-2-6-15-17(14)25-11-24-15/h1-9,23H,10-11H2,(H2,19,20,21,22).
What are the key properties of [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 336.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 66931137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).