N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide

C24H20ClN5O5 — CID 53116193

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCCn1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C24H20ClN5O5/c1-2-29-22-17(11-27-21(28-22)15-4-6-16(25)7-5-15)23(32)30(24(29)33)12-20(31)26-10-14-3-8-18-19(9-14)35-13-34-18/h3-9,11H,2,10,12-13H2,1H3,(H,26,31)
InChIKeyOWTRWGLIWNHALL-UHFFFAOYSA-N
MW493.91 g/mol
LogP2.34
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (PubChem CID 53116193) has the molecular formula C24H20ClN5O5 and a molecular weight of 493.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
PubChem CID53116193
Molecular FormulaC24H20ClN5O5
Molecular Weight493.91 g/mol
Exact Mass493.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCCn1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C24H20ClN5O5/c1-2-29-22-17(11-27-21(28-22)15-4-6-16(25)7-5-15)23(32)30(24(29)33)12-20(31)26-10-14-3-8-18-19(9-14)35-13-34-18/h3-9,11H,2,10,12-13H2,1H3,(H,26,31)
InChIKeyOWTRWGLIWNHALL-UHFFFAOYSA-N
XLogP2.34
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (CID 53116193) is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is CCn1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The InChIKey is OWTRWGLIWNHALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O5/c1-2-29-22-17(11-27-21(28-22)15-4-6-16(25)7-5-15)23(32)30(24(29)33)12-20(31)26-10-14-3-8-18-19(9-14)35-13-34-18/h3-9,11H,2,10,12-13H2,1H3,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide has a molecular weight of 493.91 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 53116193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).