2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C15H17N5O3S — CID 2544913

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H17N5O3S/c16-12-7-13(17)20-15(19-12)24-8-14(21)18-9-2-3-10-11(6-9)23-5-1-4-22-10/h2-3,6-7H,1,4-5,8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyOCCHSHHMPVZPNE-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.53
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 2544913) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID2544913
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H17N5O3S/c16-12-7-13(17)20-15(19-12)24-8-14(21)18-9-2-3-10-11(6-9)23-5-1-4-22-10/h2-3,6-7H,1,4-5,8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyOCCHSHHMPVZPNE-UHFFFAOYSA-N
XLogP1.53
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 2544913) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is OCCHSHHMPVZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c16-12-7-13(17)20-15(19-12)24-8-14(21)18-9-2-3-10-11(6-9)23-5-1-4-22-10/h2-3,6-7H,1,4-5,8H2,(H,18,21)(H4,16,17,19,20).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 347.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 2544913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).