5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine

C17H14N4O2 — CID 627864

IUPAC5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc3c(c2)Oc2ccccc2O3)c(N)n1
InChIInChI=1S/C17H14N4O2/c18-16-11(9-20-17(19)21-16)7-10-5-6-14-15(8-10)23-13-4-2-1-3-12(13)22-14/h1-6,8-9H,7H2,(H4,18,19,20,21)
InChIKeyPZRUMPDYUBDXRB-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.13
Rot. Bonds2

About 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine

5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 627864) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID627864
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc3c(c2)Oc2ccccc2O3)c(N)n1
InChIInChI=1S/C17H14N4O2/c18-16-11(9-20-17(19)21-16)7-10-5-6-14-15(8-10)23-13-4-2-1-3-12(13)22-14/h1-6,8-9H,7H2,(H4,18,19,20,21)
InChIKeyPZRUMPDYUBDXRB-UHFFFAOYSA-N
XLogP3.13
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine (CID 627864) is 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine is Nc1ncc(Cc2ccc3c(c2)Oc2ccccc2O3)c(N)n1.
What is the InChIKey of 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is PZRUMPDYUBDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-16-11(9-20-17(19)21-16)7-10-5-6-14-15(8-10)23-13-4-2-1-3-12(13)22-14/h1-6,8-9H,7H2,(H4,18,19,20,21).
What are the key properties of 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine?
5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 306.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibenzo-p-dioxin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 627864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).