N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H17FN4O5 — CID 41230784

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C22H17FN4O5/c1-26-10-15(20(28)24-9-12-2-7-16-17(8-12)32-11-31-16)18-19(26)21(29)27(22(30)25-18)14-5-3-13(23)4-6-14/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,30)
InChIKeyCHSIRJYRMZYOTL-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41230784) has the molecular formula C22H17FN4O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41230784
Molecular FormulaC22H17FN4O5
Molecular Weight436.40 g/mol
Exact Mass436.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C22H17FN4O5/c1-26-10-15(20(28)24-9-12-2-7-16-17(8-12)32-11-31-16)18-19(26)21(29)27(22(30)25-18)14-5-3-13(23)4-6-14/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,30)
InChIKeyCHSIRJYRMZYOTL-UHFFFAOYSA-N
XLogP1.82
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568333
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
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N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23908588
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CID 16590207
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 2489308
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-2-methylquinoline-3-carboxamide
CID 4732120
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41230784) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is CHSIRJYRMZYOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5/c1-26-10-15(20(28)24-9-12-2-7-16-17(8-12)32-11-31-16)18-19(26)21(29)27(22(30)25-18)14-5-3-13(23)4-6-14/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 436.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41230784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).