N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide

C23H23N5O6S — CID 122451604

IUPACN-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccccc1Oc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIInChI=1S/C23H23N5O6S/c1-5-35(30,31)26-19-8-6-7-9-20(19)34-22-24-13-15-14-28(23(29)27(2)21(15)25-22)16-10-17(32-3)12-18(11-16)33-4/h5-13,26H,1,14H2,2-4H3
InChIKeyGFLVJMIOBMIQBS-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.75
Rot. Bonds8

About N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide (PubChem CID 122451604) has the molecular formula C23H23N5O6S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide
PubChem CID122451604
Molecular FormulaC23H23N5O6S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC NameN-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccccc1Oc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIInChI=1S/C23H23N5O6S/c1-5-35(30,31)26-19-8-6-7-9-20(19)34-22-24-13-15-14-28(23(29)27(2)21(15)25-22)16-10-17(32-3)12-18(11-16)33-4/h5-13,26H,1,14H2,2-4H3
InChIKeyGFLVJMIOBMIQBS-UHFFFAOYSA-N
XLogP3.75
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide?
The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide (CID 122451604) is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide?
The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccccc1Oc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.
What is the InChIKey of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide?
The InChIKey is GFLVJMIOBMIQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S/c1-5-35(30,31)26-19-8-6-7-9-20(19)34-22-24-13-15-14-28(23(29)27(2)21(15)25-22)16-10-17(32-3)12-18(11-16)33-4/h5-13,26H,1,14H2,2-4H3.
What are the key properties of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide?
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide has a molecular weight of 497.53 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]ethenesulfonamide is sourced from PubChem (CID 122451604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).