2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride

C15H23Cl2N5O3S — CID 154891988

IUPAC2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride
SMILESCNS(=O)(=O)CCNc1nc(-c2ccco2)nc2c1CCNCC2.Cl.Cl
InChIInChI=1S/C15H21N5O3S.2ClH/c1-16-24(21,22)10-8-18-14-11-4-6-17-7-5-12(11)19-15(20-14)13-3-2-9-23-13;;/h2-3,9,16-17H,4-8,10H2,1H3,(H,18,19,20);2*1H
InChIKeyXPXLSTVFBMRKLG-UHFFFAOYSA-N
MW424.35 g/mol
LogP1.23
Rot. Bonds6

About 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride

2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride (PubChem CID 154891988) has the molecular formula C15H23Cl2N5O3S and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride
PubChem CID154891988
Molecular FormulaC15H23Cl2N5O3S
Molecular Weight424.35 g/mol
Exact Mass423.09
IUPAC Name2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride
SMILESCNS(=O)(=O)CCNc1nc(-c2ccco2)nc2c1CCNCC2.Cl.Cl
InChIInChI=1S/C15H21N5O3S.2ClH/c1-16-24(21,22)10-8-18-14-11-4-6-17-7-5-12(11)19-15(20-14)13-3-2-9-23-13;;/h2-3,9,16-17H,4-8,10H2,1H3,(H,18,19,20);2*1H
InChIKeyXPXLSTVFBMRKLG-UHFFFAOYSA-N
XLogP1.23
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride?
The IUPAC name of 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride (CID 154891988) is 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride.
What is the SMILES notation for 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride?
The canonical SMILES for 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride is CNS(=O)(=O)CCNc1nc(-c2ccco2)nc2c1CCNCC2.Cl.Cl.
What is the InChIKey of 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride?
The InChIKey is XPXLSTVFBMRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S.2ClH/c1-16-24(21,22)10-8-18-14-11-4-6-17-7-5-12(11)19-15(20-14)13-3-2-9-23-13;;/h2-3,9,16-17H,4-8,10H2,1H3,(H,18,19,20);2*1H.
What are the key properties of 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride?
2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride has a molecular weight of 424.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride is sourced from PubChem (CID 154891988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).