N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine

C17H21N3O3S — CID 72928117

IUPACN-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCCS(=O)(=O)CCNc1nc(C)nc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H21N3O3S/c1-3-24(21,22)9-8-18-17-14-10-13-6-4-5-7-16(13)23-11-15(14)19-12(2)20-17/h4-7H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyGKXAJZZRWACVJD-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.11
Rot. Bonds5

About N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine

N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 72928117) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID72928117
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCCS(=O)(=O)CCNc1nc(C)nc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H21N3O3S/c1-3-24(21,22)9-8-18-17-14-10-13-6-4-5-7-16(13)23-11-15(14)19-12(2)20-17/h4-7H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyGKXAJZZRWACVJD-UHFFFAOYSA-N
XLogP2.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 72928117) is N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is CCS(=O)(=O)CCNc1nc(C)nc2c1Cc1ccccc1OC2.
What is the InChIKey of N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is GKXAJZZRWACVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-24(21,22)9-8-18-17-14-10-13-6-4-5-7-16(13)23-11-15(14)19-12(2)20-17/h4-7H,3,8-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 347.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 72928117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).