7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C19H23F3N4O4S — CID 118744640

IUPAC7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(S(=O)(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-3-20(2)17-15-9-11-21(12-10-16(15)18-13-19-17)24(22,23)14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,13H,3,9-12H2,1-2H3;(H,6,7)
InChIKeyYIEPWDNUZULNEA-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.36
Rot. Bonds4

About 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118744640) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118744640
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(S(=O)(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-3-20(2)17-15-9-11-21(12-10-16(15)18-13-19-17)24(22,23)14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,13H,3,9-12H2,1-2H3;(H,6,7)
InChIKeyYIEPWDNUZULNEA-UHFFFAOYSA-N
XLogP2.36
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 118744640) is 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(S(=O)(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YIEPWDNUZULNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-3-20(2)17-15-9-11-21(12-10-16(15)18-13-19-17)24(22,23)14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,13H,3,9-12H2,1-2H3;(H,6,7).
What are the key properties of 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 460.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).