2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine

C14H14ClN3O3 — CID 62320238

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(N)nc(-c2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C14H14ClN3O3/c1-19-7-9-6-12(16)18-14(17-9)8-4-10(15)13-11(5-8)20-2-3-21-13/h4-6H,2-3,7H2,1H3,(H2,16,17,18)
InChIKeyOHSKGOJDAFMSFE-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.30
Rot. Bonds3

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 62320238) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID62320238
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(N)nc(-c2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C14H14ClN3O3/c1-19-7-9-6-12(16)18-14(17-9)8-4-10(15)13-11(5-8)20-2-3-21-13/h4-6H,2-3,7H2,1H3,(H2,16,17,18)
InChIKeyOHSKGOJDAFMSFE-UHFFFAOYSA-N
XLogP2.30
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine (CID 62320238) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(N)nc(-c2cc(Cl)c3c(c2)OCCO3)n1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is OHSKGOJDAFMSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-19-7-9-6-12(16)18-14(17-9)8-4-10(15)13-11(5-8)20-2-3-21-13/h4-6H,2-3,7H2,1H3,(H2,16,17,18).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 307.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 62320238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).