N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H18N4O5 — CID 18568333

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C22H18N4O5/c1-25-12-15(20(27)23-13-7-8-16-17(11-13)31-10-9-30-16)18-19(25)21(28)26(22(29)24-18)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H,24,29)
InChIKeyDMVVDJBOOOHSRU-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.04
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568333) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568333
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C22H18N4O5/c1-25-12-15(20(27)23-13-7-8-16-17(11-13)31-10-9-30-16)18-19(25)21(28)26(22(29)24-18)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H,24,29)
InChIKeyDMVVDJBOOOHSRU-UHFFFAOYSA-N
XLogP2.04
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is DMVVDJBOOOHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-25-12-15(20(27)23-13-7-8-16-17(11-13)31-10-9-30-16)18-19(25)21(28)26(22(29)24-18)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H,24,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 418.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).