2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide

C23H26FN5O4 — CID 142781415

IUPAC2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
SMILESCOc1ccc(CNc2cc(Cn3c(CC(N)=O)c(C(C)C)c(=O)[nH]c3=O)cc(F)n2)cc1
InChIInChI=1S/C23H26FN5O4/c1-13(2)21-17(10-19(25)30)29(23(32)28-22(21)31)12-15-8-18(24)27-20(9-15)26-11-14-4-6-16(33-3)7-5-14/h4-9,13H,10-12H2,1-3H3,(H2,25,30)(H,26,27)(H,28,31,32)
InChIKeyQSYLIDDIAUCJGG-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.89
Rot. Bonds9

About 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide

2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide (PubChem CID 142781415) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
PubChem CID142781415
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
SMILESCOc1ccc(CNc2cc(Cn3c(CC(N)=O)c(C(C)C)c(=O)[nH]c3=O)cc(F)n2)cc1
InChIInChI=1S/C23H26FN5O4/c1-13(2)21-17(10-19(25)30)29(23(32)28-22(21)31)12-15-8-18(24)27-20(9-15)26-11-14-4-6-16(33-3)7-5-14/h4-9,13H,10-12H2,1-3H3,(H2,25,30)(H,26,27)(H,28,31,32)
InChIKeyQSYLIDDIAUCJGG-UHFFFAOYSA-N
XLogP1.89
TPSA132.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?
The IUPAC name of 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide (CID 142781415) is 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide is COc1ccc(CNc2cc(Cn3c(CC(N)=O)c(C(C)C)c(=O)[nH]c3=O)cc(F)n2)cc1.
What is the InChIKey of 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?
The InChIKey is QSYLIDDIAUCJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-13(2)21-17(10-19(25)30)29(23(32)28-22(21)31)12-15-8-18(24)27-20(9-15)26-11-14-4-6-16(33-3)7-5-14/h4-9,13H,10-12H2,1-3H3,(H2,25,30)(H,26,27)(H,28,31,32).
What are the key properties of 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide?
2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 142781415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).