3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide

C25H20N4O5 — CID 121027538

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide
SMILESO=C(c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C25H20N4O5/c30-23(28(22-8-4-5-11-26-22)14-17-6-2-1-3-7-17)19-13-27-25(32)29(24(19)31)15-18-9-10-20-21(12-18)34-16-33-20/h1-13H,14-16H2,(H,27,32)
InChIKeyKDHUCZYKKDZTRR-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.56
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide (PubChem CID 121027538) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide
PubChem CID121027538
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide
SMILESO=C(c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C25H20N4O5/c30-23(28(22-8-4-5-11-26-22)14-17-6-2-1-3-7-17)19-13-27-25(32)29(24(19)31)15-18-9-10-20-21(12-18)34-16-33-20/h1-13H,14-16H2,(H,27,32)
InChIKeyKDHUCZYKKDZTRR-UHFFFAOYSA-N
XLogP2.56
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027619
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027629
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
CID 121027561
3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027363
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
N-benzyl-2,4-dioxo-N-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026531

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide (CID 121027538) is 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide is O=C(c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)N(Cc1ccccc1)c1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is KDHUCZYKKDZTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c30-23(28(22-8-4-5-11-26-22)14-17-6-2-1-3-7-17)19-13-27-25(32)29(24(19)31)15-18-9-10-20-21(12-18)34-16-33-20/h1-13H,14-16H2,(H,27,32).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).