N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide

C31H36N6O6S — CID 70948614

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)NCc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C31H36N6O6S/c1-7-42-17-24-14-23(16-36-30-27(15-32-31(36)38)20(3)33-22(5)34-30)12-13-25(24)26-10-8-9-11-28(26)44(39,40)37(18-41-6)29-19(2)21(4)43-35-29/h8-14H,7,15-18H2,1-6H3,(H,32,38)
InChIKeyJINKIJLRJKVFOI-UHFFFAOYSA-N
MW620.73 g/mol
LogP4.93
Rot. Bonds11

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide (PubChem CID 70948614) has the molecular formula C31H36N6O6S and a molecular weight of 620.73 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide
PubChem CID70948614
Molecular FormulaC31H36N6O6S
Molecular Weight620.73 g/mol
Exact Mass620.24
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)NCc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C31H36N6O6S/c1-7-42-17-24-14-23(16-36-30-27(15-32-31(36)38)20(3)33-22(5)34-30)12-13-25(24)26-10-8-9-11-28(26)44(39,40)37(18-41-6)29-19(2)21(4)43-35-29/h8-14H,7,15-18H2,1-6H3,(H,32,38)
InChIKeyJINKIJLRJKVFOI-UHFFFAOYSA-N
XLogP4.93
TPSA139.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide (CID 70948614) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(CN2C(=O)NCc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is JINKIJLRJKVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6S/c1-7-42-17-24-14-23(16-36-30-27(15-32-31(36)38)20(3)33-22(5)34-30)12-13-25(24)26-10-8-9-11-28(26)44(39,40)37(18-41-6)29-19(2)21(4)43-35-29/h8-14H,7,15-18H2,1-6H3,(H,32,38).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 620.73 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(5,7-dimethyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 70948614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).