2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide

C21H22FN5O3 — CID 73340435

IUPAC2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccncc2)C(=O)C2NCCCC21)Nc1cccc(F)c1
InChIInChI=1S/C21H22FN5O3/c22-15-3-1-4-16(11-15)25-18(28)13-26-17-5-2-8-24-19(17)20(29)27(21(26)30)12-14-6-9-23-10-7-14/h1,3-4,6-7,9-11,17,19,24H,2,5,8,12-13H2,(H,25,28)
InChIKeyXQVTVWISMLZOSK-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.74
Rot. Bonds5

About 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide

2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 73340435) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID73340435
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccncc2)C(=O)C2NCCCC21)Nc1cccc(F)c1
InChIInChI=1S/C21H22FN5O3/c22-15-3-1-4-16(11-15)25-18(28)13-26-17-5-2-8-24-19(17)20(29)27(21(26)30)12-14-6-9-23-10-7-14/h1,3-4,6-7,9-11,17,19,24H,2,5,8,12-13H2,(H,25,28)
InChIKeyXQVTVWISMLZOSK-UHFFFAOYSA-N
XLogP1.74
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
N-(4-chlorophenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340438
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73451765
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340327
2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 73340319
1-[2-(4-ethylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 167997761
methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156590093
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 156590159
ethyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156589793
N-(3-fluorophenyl)-2-pyrrolidin-2-ylacetamide
CID 61371784

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide (CID 73340435) is 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)N(Cc2ccncc2)C(=O)C2NCCCC21)Nc1cccc(F)c1.
What is the InChIKey of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is XQVTVWISMLZOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-15-3-1-4-16(11-15)25-18(28)13-26-17-5-2-8-24-19(17)20(29)27(21(26)30)12-14-6-9-23-10-7-14/h1,3-4,6-7,9-11,17,19,24H,2,5,8,12-13H2,(H,25,28).
What are the key properties of 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide?
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 411.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 73340435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).