N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide

C18H18N4O5 — CID 53111882

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
SMILESCn1c(=O)c2ccn(CC(=O)NCc3ccc4c(c3)OCO4)c2n(C)c1=O
InChIInChI=1S/C18H18N4O5/c1-20-16-12(17(24)21(2)18(20)25)5-6-22(16)9-15(23)19-8-11-3-4-13-14(7-11)27-10-26-13/h3-7H,8-10H2,1-2H3,(H,19,23)
InChIKeyXVQWDACEFDQMJC-UHFFFAOYSA-N
MW370.37 g/mol
LogP0.08
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide (PubChem CID 53111882) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
PubChem CID53111882
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
SMILESCn1c(=O)c2ccn(CC(=O)NCc3ccc4c(c3)OCO4)c2n(C)c1=O
InChIInChI=1S/C18H18N4O5/c1-20-16-12(17(24)21(2)18(20)25)5-6-22(16)9-15(23)19-8-11-3-4-13-14(7-11)27-10-26-13/h3-7H,8-10H2,1-2H3,(H,19,23)
InChIKeyXVQWDACEFDQMJC-UHFFFAOYSA-N
XLogP0.08
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111896
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-4-oxoquinolin-1-yl)acetamide
CID 100739164
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821970
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
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)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293213
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide (CID 53111882) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide is Cn1c(=O)c2ccn(CC(=O)NCc3ccc4c(c3)OCO4)c2n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The InChIKey is XVQWDACEFDQMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-20-16-12(17(24)21(2)18(20)25)5-6-22(16)9-15(23)19-8-11-3-4-13-14(7-11)27-10-26-13/h3-7H,8-10H2,1-2H3,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide has a molecular weight of 370.37 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide is sourced from PubChem (CID 53111882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).