3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

C22H20FN5O3 — CID 46880493

IUPAC3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)
InChIKeySORPAQIMHXALKW-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.24
Rot. Bonds5

About 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 46880493) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID46880493
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)
InChIKeySORPAQIMHXALKW-UHFFFAOYSA-N
XLogP2.24
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile with MolForge

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Related Compounds

Lasmiditan
CID 11610526
3-cyano-N-(6-ethylpyridin-2-yl)-5-fluorobenzamide
CID 49862385
4-fluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide
CID 10308815
3-cyano-5-fluoro-N-(6-methylpyridin-2-yl)benzamide
CID 24965066
3-[3-[(2-Fluoro-4-pyridyl)methyl]-5-isopropyl-2,6-dioxo-pyrimidine-4-carbonyl]-5-methyl-benzonitrile
CID 25028292
3-[3-[(2,6-Difluoro-4-pyridyl)methyl]-5-isopropyl-2,6-dioxo-pyrimidine-4-carbonyl]-5-methyl-benzonitrile
CID 25029212
3-[3-[(6-Amino-2,3-difluoro-4-pyridyl)methyl]-5-isopropyl-2,6-dioxo-pyrimidine-4-carbonyl]-5-methyl-benzonitrile
CID 46880494
3-[2-[(1-Methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile
CID 59793933
Benzamide, 2,4,6-trifluoro-N-(6-((1-methyl-4-piperidinyl)carbonyl)-2-pyridinyl)-, hydrochloride (1:1)
CID 17980336
3-cyano-5-fluoro-N-(6-propylpyridin-2-yl)benzamide
CID 54585448
6-(3-Chloro-5-methyl-benzoyl)-1-(2,6-difluoro-pyridin-4-ylmethyl)-5-isopropyl-1H-pyrimidine-2,4-dione
CID 59184867
3-Cyano-5-fluoro-N-(6-butylpyridin-2-yl)benzamide
CID 54585449

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 46880493) is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.
What is the InChIKey of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is SORPAQIMHXALKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31).
What are the key properties of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 421.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 46880493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).