N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C21H23N5O5S — CID 5310185

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCC(C)c1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H23N5O5S/c1-11(2)17-23-18-16(20(28)26(4)21(29)25(18)3)19(24-17)32-9-15(27)22-8-12-5-6-13-14(7-12)31-10-30-13/h5-7,11H,8-10H2,1-4H3,(H,22,27)
InChIKeyWBQIDUPFRLKEDN-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.29
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 5310185) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID5310185
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCC(C)c1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H23N5O5S/c1-11(2)17-23-18-16(20(28)26(4)21(29)25(18)3)19(24-17)32-9-15(27)22-8-12-5-6-13-14(7-12)31-10-30-13/h5-7,11H,8-10H2,1-4H3,(H,22,27)
InChIKeyWBQIDUPFRLKEDN-UHFFFAOYSA-N
XLogP1.29
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 46354944
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-ethyl-6-methyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3218936
N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5223438
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814217
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39083209
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 5310185) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CC(C)c1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is WBQIDUPFRLKEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-11(2)17-23-18-16(20(28)26(4)21(29)25(18)3)19(24-17)32-9-15(27)22-8-12-5-6-13-14(7-12)31-10-30-13/h5-7,11H,8-10H2,1-4H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 457.51 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 5310185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).