2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol

C19H17N3O4 — CID 1068801

IUPAC2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C19H17N3O4/c1-24-12-3-4-13(15(23)9-12)18-14(10-21-19(20)22-18)11-2-5-16-17(8-11)26-7-6-25-16/h2-5,8-10,23H,6-7H2,1H3,(H2,20,21,22)
InChIKeyLHDQPGHKAKQRCT-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.88
Rot. Bonds3

About 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol

2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol (PubChem CID 1068801) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol
PubChem CID1068801
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C19H17N3O4/c1-24-12-3-4-13(15(23)9-12)18-14(10-21-19(20)22-18)11-2-5-16-17(8-11)26-7-6-25-16/h2-5,8-10,23H,6-7H2,1H3,(H2,20,21,22)
InChIKeyLHDQPGHKAKQRCT-UHFFFAOYSA-N
XLogP2.88
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol?
The IUPAC name of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol (CID 1068801) is 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol?
The canonical SMILES for 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol is COc1ccc(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)c(O)c1.
What is the InChIKey of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol?
The InChIKey is LHDQPGHKAKQRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-24-12-3-4-13(15(23)9-12)18-14(10-21-19(20)22-18)11-2-5-16-17(8-11)26-7-6-25-16/h2-5,8-10,23H,6-7H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol?
2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol has a molecular weight of 351.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol is sourced from PubChem (CID 1068801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).