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

C19H17N3O5 — CID 6992772

IUPAC6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)c1O
InChIInChI=1S/C19H17N3O5/c1-25-14-5-2-4-11(18(14)24)17(22-19-20-6-3-7-21-19)12-8-15-16(9-13(12)23)27-10-26-15/h2-9,17,23-24H,10H2,1H3,(H,20,21,22)/t17-/m1/s1
InChIKeyCCSRPHARXGJWSH-QGZVFWFLSA-N
MW367.36 g/mol
LogP2.83
Rot. Bonds5

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

6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 6992772) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID6992772
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)c1O
InChIInChI=1S/C19H17N3O5/c1-25-14-5-2-4-11(18(14)24)17(22-19-20-6-3-7-21-19)12-8-15-16(9-13(12)23)27-10-26-15/h2-9,17,23-24H,10H2,1H3,(H,20,21,22)/t17-/m1/s1
InChIKeyCCSRPHARXGJWSH-QGZVFWFLSA-N
XLogP2.83
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
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-methoxyphenyl)-5-morpholin-4-ylpentyl]-1,3-benzodioxol-5-ol
CID 167151964
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196995
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol
CID 24798894

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol (CID 6992772) is 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol is COc1cccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)c1O.
What is the InChIKey of 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is CCSRPHARXGJWSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-25-14-5-2-4-11(18(14)24)17(22-19-20-6-3-7-21-19)12-8-15-16(9-13(12)23)27-10-26-15/h2-9,17,23-24H,10H2,1H3,(H,20,21,22)/t17-/m1/s1.
What are the key properties of 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 367.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 6992772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).