5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile

C22H17FN6O3 — CID 25029217

IUPAC5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C(=O)c2cc(C#N)cc(C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H17FN6O3/c1-11(2)18-19(20(30)15-4-12(8-24)3-13(5-15)9-25)29(22(32)28-21(18)31)10-14-6-16(23)27-17(26)7-14/h3-7,11H,10H2,1-2H3,(H2,26,27)(H,28,31,32)
InChIKeyIGUUKXUAACLDIP-UHFFFAOYSA-N
MW432.42 g/mol
LogP1.80
Rot. Bonds5

About 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile

5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile (PubChem CID 25029217) has the molecular formula C22H17FN6O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile
PubChem CID25029217
Molecular FormulaC22H17FN6O3
Molecular Weight432.42 g/mol
Exact Mass432.13
IUPAC Name5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C(=O)c2cc(C#N)cc(C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H17FN6O3/c1-11(2)18-19(20(30)15-4-12(8-24)3-13(5-15)9-25)29(22(32)28-21(18)31)10-14-6-16(23)27-17(26)7-14/h3-7,11H,10H2,1-2H3,(H2,26,27)(H,28,31,32)
InChIKeyIGUUKXUAACLDIP-UHFFFAOYSA-N
XLogP1.80
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile (CID 25029217) is 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile is CC(C)c1c(C(=O)c2cc(C#N)cc(C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile?
The InChIKey is IGUUKXUAACLDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3/c1-11(2)18-19(20(30)15-4-12(8-24)3-13(5-15)9-25)29(22(32)28-21(18)31)10-14-6-16(23)27-17(26)7-14/h3-7,11H,10H2,1-2H3,(H2,26,27)(H,28,31,32).
What are the key properties of 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile?
5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile has a molecular weight of 432.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 25029217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).