3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide

C22H16N4O5 — CID 121027561

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H16N4O5/c27-20(25-16-5-1-3-14-4-2-8-23-19(14)16)15-10-24-22(29)26(21(15)28)11-13-6-7-17-18(9-13)31-12-30-17/h1-10H,11-12H2,(H,24,29)(H,25,27)
InChIKeyMDRJIJPGQBRJHZ-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.11
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide (PubChem CID 121027561) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
PubChem CID121027561
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H16N4O5/c27-20(25-16-5-1-3-14-4-2-8-23-19(14)16)15-10-24-22(29)26(21(15)28)11-13-6-7-17-18(9-13)31-12-30-17/h1-10H,11-12H2,(H,24,29)(H,25,27)
InChIKeyMDRJIJPGQBRJHZ-UHFFFAOYSA-N
XLogP2.11
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
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)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027500
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027425
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
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)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide (CID 121027561) is 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide is O=C(Nc1cccc2cccnc12)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is MDRJIJPGQBRJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-20(25-16-5-1-3-14-4-2-8-23-19(14)16)15-10-24-22(29)26(21(15)28)11-13-6-7-17-18(9-13)31-12-30-17/h1-10H,11-12H2,(H,24,29)(H,25,27).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 416.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).