6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol

C21H21N3O6 — CID 7033143

IUPAC6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cc([C@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1OC
InChIInChI=1S/C21H21N3O6/c1-26-17-7-12(8-18(27-2)20(17)28-3)19(24-21-22-5-4-6-23-21)13-9-15-16(10-14(13)25)30-11-29-15/h4-10,19,25H,11H2,1-3H3,(H,22,23,24)/t19-/m0/s1
InChIKeyYPOUNHHTZWEASN-IBGZPJMESA-N
MW411.41 g/mol
LogP3.14
Rot. Bonds7

About 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol

6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 7033143) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
PubChem CID7033143
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cc([C@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1OC
InChIInChI=1S/C21H21N3O6/c1-26-17-7-12(8-18(27-2)20(17)28-3)19(24-21-22-5-4-6-23-21)13-9-15-16(10-14(13)25)30-11-29-15/h4-10,19,25H,11H2,1-3H3,(H,22,23,24)/t19-/m0/s1
InChIKeyYPOUNHHTZWEASN-IBGZPJMESA-N
XLogP3.14
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 6992772
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 102565145
6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151966
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
CID 6992695
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol (CID 7033143) is 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol is COc1cc([C@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1OC.
What is the InChIKey of 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is YPOUNHHTZWEASN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O6/c1-26-17-7-12(8-18(27-2)20(17)28-3)19(24-21-22-5-4-6-23-21)13-9-15-16(10-14(13)25)30-11-29-15/h4-10,19,25H,11H2,1-3H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 411.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 7033143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).