2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid

C22H24N4O5S — CID 70976963

IUPAC2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
SMILESCOc1cccc(-c2cc(NCCc3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1
InChIInChI=1S/C22H24N4O5S/c1-15-25-20(17-6-4-7-18(12-17)31-2)13-21(26-15)23-10-9-16-5-3-8-19(11-16)32(29,30)24-14-22(27)28/h3-8,11-13,24H,9-10,14H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyLYEDOLPOSSMSJZ-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.48
Rot. Bonds10

About 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid

2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid (PubChem CID 70976963) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
PubChem CID70976963
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
SMILESCOc1cccc(-c2cc(NCCc3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1
InChIInChI=1S/C22H24N4O5S/c1-15-25-20(17-6-4-7-18(12-17)31-2)13-21(26-15)23-10-9-16-5-3-8-19(11-16)32(29,30)24-14-22(27)28/h3-8,11-13,24H,9-10,14H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyLYEDOLPOSSMSJZ-UHFFFAOYSA-N
XLogP2.48
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid with MolForge

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Related Compounds

N-ethyl-3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 69074310
N-benzyl-6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368382
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360220
4-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 107855538
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109371330
1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367837
4-N-[2-(3-methoxyphenyl)ethyl]-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932545
6-[2-(3-methoxyphenyl)ethylamino]-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851389
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109370842
N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 108774911
N-benzyl-6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368383
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361970

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid (CID 70976963) is 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid is COc1cccc(-c2cc(NCCc3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1.
What is the InChIKey of 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is LYEDOLPOSSMSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-15-25-20(17-6-4-7-18(12-17)31-2)13-21(26-15)23-10-9-16-5-3-8-19(11-16)32(29,30)24-14-22(27)28/h3-8,11-13,24H,9-10,14H2,1-2H3,(H,27,28)(H,23,25,26).
What are the key properties of 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 456.52 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 70976963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).