2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide

C16H20N4O3S — CID 72872216

IUPAC2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1ncnc2c1Cc1ccccc1OC2
InChIInChI=1S/C16H20N4O3S/c1-20(2)24(21,22)8-7-17-16-13-9-12-5-3-4-6-15(12)23-10-14(13)18-11-19-16/h3-6,11H,7-10H2,1-2H3,(H,17,18,19)
InChIKeyPVAZISUCGCLRBZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.26
Rot. Bonds5

About 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide

2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide (PubChem CID 72872216) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide
PubChem CID72872216
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1ncnc2c1Cc1ccccc1OC2
InChIInChI=1S/C16H20N4O3S/c1-20(2)24(21,22)8-7-17-16-13-9-12-5-3-4-6-15(12)23-10-14(13)18-11-19-16/h3-6,11H,7-10H2,1-2H3,(H,17,18,19)
InChIKeyPVAZISUCGCLRBZ-UHFFFAOYSA-N
XLogP1.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide (CID 72872216) is 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1ncnc2c1Cc1ccccc1OC2.
What is the InChIKey of 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide?
The InChIKey is PVAZISUCGCLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-20(2)24(21,22)8-7-17-16-13-9-12-5-3-4-6-15(12)23-10-14(13)18-11-19-16/h3-6,11H,7-10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide?
2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide has a molecular weight of 348.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 72872216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).