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5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine

C22H27ClN6O4S — CID 25070986

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc(C)c1OC
InChIInChI=1S/C22H27ClN6O4S/c1-14-10-17(11-19(32-4)20(14)33-5)27-22-24-13-18(23)21(28-22)26-16-8-6-15(7-9-16)12-25-34(30,31)29(2)3/h6-11,13,25H,12H2,1-5H3,(H2,24,26,27,28)
InChIKeyLURHZDRQRRBCGY-UHFFFAOYSA-N
MW507.02 g/mol
LogP3.84
Rot. Bonds10

About 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine

5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine (PubChem CID 25070986) has the molecular formula C22H27ClN6O4S and a molecular weight of 507.02 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
PubChem CID25070986
Molecular FormulaC22H27ClN6O4S
Molecular Weight507.02 g/mol
Exact Mass506.15
IUPAC Name5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc(C)c1OC
InChIInChI=1S/C22H27ClN6O4S/c1-14-10-17(11-19(32-4)20(14)33-5)27-22-24-13-18(23)21(28-22)26-16-8-6-15(7-9-16)12-25-34(30,31)29(2)3/h6-11,13,25H,12H2,1-5H3,(H2,24,26,27,28)
InChIKeyLURHZDRQRRBCGY-UHFFFAOYSA-N
XLogP3.84
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine (CID 25070986) is 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine is COc1cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc(C)c1OC.
What is the InChIKey of 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The InChIKey is LURHZDRQRRBCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O4S/c1-14-10-17(11-19(32-4)20(14)33-5)27-22-24-13-18(23)21(28-22)26-16-8-6-15(7-9-16)12-25-34(30,31)29(2)3/h6-11,13,25H,12H2,1-5H3,(H2,24,26,27,28).
What are the key properties of 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine has a molecular weight of 507.02 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 25070986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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