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

C21H17ClFN5O3 — CID 25027864

IUPAC3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile
SMILESCC(C)c1c(C(=O)c2cc(Cl)cc(C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H17ClFN5O3/c1-10(2)17-18(19(29)13-3-11(8-24)4-14(22)7-13)28(21(31)27-20(17)30)9-12-5-15(23)26-16(25)6-12/h3-7,10H,9H2,1-2H3,(H2,25,26)(H,27,30,31)
InChIKeyKCJCXQTTYIFVPH-UHFFFAOYSA-N
MW441.85 g/mol
LogP2.58
Rot. Bonds5

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

3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile (PubChem CID 25027864) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 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-chlorobenzonitrile.

Molecular Properties

Compound Name3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile
PubChem CID25027864
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC Name3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile
SMILESCC(C)c1c(C(=O)c2cc(Cl)cc(C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H17ClFN5O3/c1-10(2)17-18(19(29)13-3-11(8-24)4-14(22)7-13)28(21(31)27-20(17)30)9-12-5-15(23)26-16(25)6-12/h3-7,10H,9H2,1-2H3,(H2,25,26)(H,27,30,31)
InChIKeyKCJCXQTTYIFVPH-UHFFFAOYSA-N
XLogP2.58
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.58
H-Bond Donors ≤ 52
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 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile?
The IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile (CID 25027864) is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile.
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-chlorobenzonitrile?
The canonical SMILES for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile is CC(C)c1c(C(=O)c2cc(Cl)cc(C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile?
The InChIKey is KCJCXQTTYIFVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-10(2)17-18(19(29)13-3-11(8-24)4-14(22)7-13)28(21(31)27-20(17)30)9-12-5-15(23)26-16(25)6-12/h3-7,10H,9H2,1-2H3,(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-chlorobenzonitrile?
3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-chlorobenzonitrile has a molecular weight of 441.85 g/mol, XLogP of 2.58, 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-chlorobenzonitrile is sourced from PubChem (CID 25027864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).