N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide

C24H28N6O5S — CID 166958395

IUPACN-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide
SMILESC=C/C=C(NS(=O)(=O)C=C)\C(=C/C)Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIInChI=1S/C24H28N6O5S/c1-7-10-21(28-36(32,33)9-3)20(8-2)26-23-25-14-16-15-30(24(31)29(4)22(16)27-23)17-11-18(34-5)13-19(12-17)35-6/h7-14,28H,1,3,15H2,2,4-6H3,(H,25,26,27)/b20-8+,21-10+
InChIKeyDCPSUGINPSYKOH-GTGODNQPSA-N
MW512.59 g/mol
LogP3.52
Rot. Bonds10

About N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide

N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide (PubChem CID 166958395) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide
PubChem CID166958395
Molecular FormulaC24H28N6O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC NameN-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide
SMILESC=C/C=C(NS(=O)(=O)C=C)\C(=C/C)Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIInChI=1S/C24H28N6O5S/c1-7-10-21(28-36(32,33)9-3)20(8-2)26-23-25-14-16-15-30(24(31)29(4)22(16)27-23)17-11-18(34-5)13-19(12-17)35-6/h7-14,28H,1,3,15H2,2,4-6H3,(H,25,26,27)/b20-8+,21-10+
InChIKeyDCPSUGINPSYKOH-GTGODNQPSA-N
XLogP3.52
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide?
The IUPAC name of N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide (CID 166958395) is N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide.
What is the SMILES notation for N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide?
The canonical SMILES for N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide is C=C/C=C(NS(=O)(=O)C=C)\C(=C/C)Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.
What is the InChIKey of N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide?
The InChIKey is DCPSUGINPSYKOH-GTGODNQPSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-7-10-21(28-36(32,33)9-3)20(8-2)26-23-25-14-16-15-30(24(31)29(4)22(16)27-23)17-11-18(34-5)13-19(12-17)35-6/h7-14,28H,1,3,15H2,2,4-6H3,(H,25,26,27)/b20-8+,21-10+.
What are the key properties of N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide?
N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide has a molecular weight of 512.59 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide is sourced from PubChem (CID 166958395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).