2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine

C22H27ClN6O3S — CID 67093520

IUPAC2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
SMILESCOc1c(C)cc(Nc2ncc(C)c(Nc3ccccc3CNS(=O)(=O)N(C)C)n2)cc1Cl
InChIInChI=1S/C22H27ClN6O3S/c1-14-10-17(11-18(23)20(14)32-5)26-22-24-12-15(2)21(28-22)27-19-9-7-6-8-16(19)13-25-33(30,31)29(3)4/h6-12,25H,13H2,1-5H3,(H2,24,26,27,28)
InChIKeyAYZMADXOEPAWBT-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.14
Rot. Bonds9

About 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine

2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine (PubChem CID 67093520) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
PubChem CID67093520
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
SMILESCOc1c(C)cc(Nc2ncc(C)c(Nc3ccccc3CNS(=O)(=O)N(C)C)n2)cc1Cl
InChIInChI=1S/C22H27ClN6O3S/c1-14-10-17(11-18(23)20(14)32-5)26-22-24-12-15(2)21(28-22)27-19-9-7-6-8-16(19)13-25-33(30,31)29(3)4/h6-12,25H,13H2,1-5H3,(H2,24,26,27,28)
InChIKeyAYZMADXOEPAWBT-UHFFFAOYSA-N
XLogP4.14
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 67093956
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
CID 143878744
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
N-[3-[[5-chloro-2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]cyclopropanesulfonamide
CID 25073489
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263124
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride
CID 173153082

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
The IUPAC name of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine (CID 67093520) is 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine.
What is the SMILES notation for 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
The canonical SMILES for 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine is COc1c(C)cc(Nc2ncc(C)c(Nc3ccccc3CNS(=O)(=O)N(C)C)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
The InChIKey is AYZMADXOEPAWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-14-10-17(11-18(23)20(14)32-5)26-22-24-12-15(2)21(28-22)27-19-9-7-6-8-16(19)13-25-33(30,31)29(3)4/h6-12,25H,13H2,1-5H3,(H2,24,26,27,28).
What are the key properties of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine has a molecular weight of 491.02 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine is sourced from PubChem (CID 67093520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).