N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide

C20H22N4O4S — CID 3232886

IUPACN-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C20H22N4O4S/c1-27-17-8-7-15(19(10-17)28-2)11-22-20-18(12-21-13-23-20)14-5-4-6-16(9-14)24-29(3,25)26/h4-10,12-13,24H,11H2,1-3H3,(H,21,22,23)
InChIKeyINXBGWGHPYAQQD-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.14
Rot. Bonds8

About N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide

N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 3232886) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID3232886
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C20H22N4O4S/c1-27-17-8-7-15(19(10-17)28-2)11-22-20-18(12-21-13-23-20)14-5-4-6-16(9-14)24-29(3,25)26/h4-10,12-13,24H,11H2,1-3H3,(H,21,22,23)
InChIKeyINXBGWGHPYAQQD-UHFFFAOYSA-N
XLogP3.14
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 3232886) is N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide is COc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1.
What is the InChIKey of N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is INXBGWGHPYAQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-17-8-7-15(19(10-17)28-2)11-22-20-18(12-21-13-23-20)14-5-4-6-16(9-14)24-29(3,25)26/h4-10,12-13,24H,11H2,1-3H3,(H,21,22,23).
What are the key properties of N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3232886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).