N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid

C31H35N7O12S — CID 160842281

IUPACN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)cc1OCC(=O)N1CCOCC1.O=C(O)Nc1cnccn1
InChIInChI=1S/C26H30N4O10S.C5H5N3O2/c1-35-19-5-3-4-6-21(19)40-24-25(27-17-28-26(24)38-14-11-31)29-41(33,34)18-7-8-20(36-2)22(15-18)39-16-23(32)30-9-12-37-13-10-30;9-5(10)8-4-3-6-1-2-7-4/h3-8,15,17,31H,9-14,16H2,1-2H3,(H,27,28,29);1-3H,(H,7,8)(H,9,10)
InChIKeySIEMSBVFTHUMFC-UHFFFAOYSA-N
MW729.73 g/mol
LogP2.26
Rot. Bonds14

About N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid (PubChem CID 160842281) has the molecular formula C31H35N7O12S and a molecular weight of 729.73 g/mol. Its IUPAC name is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid.

Molecular Properties

Compound NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid
PubChem CID160842281
Molecular FormulaC31H35N7O12S
Molecular Weight729.73 g/mol
Exact Mass729.21
IUPAC NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)cc1OCC(=O)N1CCOCC1.O=C(O)Nc1cnccn1
InChIInChI=1S/C26H30N4O10S.C5H5N3O2/c1-35-19-5-3-4-6-21(19)40-24-25(27-17-28-26(24)38-14-11-31)29-41(33,34)18-7-8-20(36-2)22(15-18)39-16-23(32)30-9-12-37-13-10-30;9-5(10)8-4-3-6-1-2-7-4/h3-8,15,17,31H,9-14,16H2,1-2H3,(H,27,28,29);1-3H,(H,7,8)(H,9,10)
InChIKeySIEMSBVFTHUMFC-UHFFFAOYSA-N
XLogP2.26
TPSA242.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.73
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Related Compounds

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 19432678
CID 67849083
CID 67849083
ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate
CID 70047898
2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate
CID 54138700
2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
CID 54532830
2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 19095692
2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid
CID 19432616
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide
CID 19595066
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
CID 139648797
4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
CID 23548261

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid?
The IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid (CID 160842281) is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid.
What is the SMILES notation for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid?
The canonical SMILES for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid is COc1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)cc1OCC(=O)N1CCOCC1.O=C(O)Nc1cnccn1.
What is the InChIKey of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid?
The InChIKey is SIEMSBVFTHUMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O10S.C5H5N3O2/c1-35-19-5-3-4-6-21(19)40-24-25(27-17-28-26(24)38-14-11-31)29-41(33,34)18-7-8-20(36-2)22(15-18)39-16-23(32)30-9-12-37-13-10-30;9-5(10)8-4-3-6-1-2-7-4/h3-8,15,17,31H,9-14,16H2,1-2H3,(H,27,28,29);1-3H,(H,7,8)(H,9,10).
What are the key properties of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid?
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid has a molecular weight of 729.73 g/mol, XLogP of 2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide;pyrazin-2-ylcarbamic acid is sourced from PubChem (CID 160842281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).