N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C19H25N5O5S — CID 122320602

IUPACN-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H25N5O5S/c1-23(2)18-15(13-20-19(21-18)24-6-10-27-11-7-24)22-30(25,26)14-4-5-16-17(12-14)29-9-3-8-28-16/h4-5,12-13,22H,3,6-11H2,1-2H3
InChIKeyAREYJYQMQUQTOX-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.34
Rot. Bonds5

About N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 122320602) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID122320602
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC NameN-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H25N5O5S/c1-23(2)18-15(13-20-19(21-18)24-6-10-27-11-7-24)22-30(25,26)14-4-5-16-17(12-14)29-9-3-8-28-16/h4-5,12-13,22H,3,6-11H2,1-2H3
InChIKeyAREYJYQMQUQTOX-UHFFFAOYSA-N
XLogP1.34
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122320596
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122320617
3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 91969195
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968636
3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
CID 122320356
4-bromo-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 122320377
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide
CID 122320379
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2444334
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968299
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-1-(3-fluorophenyl)methanesulfonamide
CID 122320581
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122304201
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]propanamide
CID 121137362

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 122320602) is N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is AREYJYQMQUQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-23(2)18-15(13-20-19(21-18)24-6-10-27-11-7-24)22-30(25,26)14-4-5-16-17(12-14)29-9-3-8-28-16/h4-5,12-13,22H,3,6-11H2,1-2H3.
What are the key properties of N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 435.51 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 122320602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).