4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C20H21N5O3S — CID 90438115

IUPAC4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc2c(c1)CCCN2c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H21N5O3S/c1-28-16-6-9-18-14(13-16)3-2-12-25(18)19-10-11-22-20(24-19)23-15-4-7-17(8-5-15)29(21,26)27/h4-11,13H,2-3,12H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyZBOAUSDCCOZABW-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.96
Rot. Bonds5

About 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 90438115) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID90438115
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc2c(c1)CCCN2c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H21N5O3S/c1-28-16-6-9-18-14(13-16)3-2-12-25(18)19-10-11-22-20(24-19)23-15-4-7-17(8-5-15)29(21,26)27/h4-11,13H,2-3,12H2,1H3,(H2,21,26,27)(H,22,23,24)
InChIKeyZBOAUSDCCOZABW-UHFFFAOYSA-N
XLogP2.96
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 58432909
1-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-ol
CID 91284249
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
CID 10136144
N-(cyclopropylmethyl)-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzamide
CID 58432913
(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide
CID 134488591
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine
CID 112927864
4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 58891146
N-(4-bromo-3-methylphenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 112902378
N-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 80753865
4-[[4-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)benzamide
CID 58432929
4-[[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891142

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 90438115) is 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc2c(c1)CCCN2c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZBOAUSDCCOZABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-28-16-6-9-18-14(13-16)3-2-12-25(18)19-10-11-22-20(24-19)23-15-4-7-17(8-5-15)29(21,26)27/h4-11,13H,2-3,12H2,1H3,(H2,21,26,27)(H,22,23,24).
What are the key properties of 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 90438115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).