(E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

C23H20FN5O3 — CID 25029449

IUPAC(E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
SMILESCCc1c(C(=O)c2cc(C)cc(/C=C/C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20FN5O3/c1-3-17-20(21(30)16-8-13(2)7-14(9-16)5-4-6-25)29(23(32)28-22(17)31)12-15-10-18(24)27-19(26)11-15/h4-5,7-11H,3,12H2,1-2H3,(H2,26,27)(H,28,31,32)/b5-4+
InChIKeyRWLYOFNQRMKGLZ-SNAWJCMRSA-N
MW433.44 g/mol
LogP2.34
Rot. Bonds6

About (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

(E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (PubChem CID 25029449) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
PubChem CID25029449
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name(E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
SMILESCCc1c(C(=O)c2cc(C)cc(/C=C/C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20FN5O3/c1-3-17-20(21(30)16-8-13(2)7-14(9-16)5-4-6-25)29(23(32)28-22(17)31)12-15-10-18(24)27-19(26)11-15/h4-5,7-11H,3,12H2,1-2H3,(H2,26,27)(H,28,31,32)/b5-4+
InChIKeyRWLYOFNQRMKGLZ-SNAWJCMRSA-N
XLogP2.34
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (CID 25029449) is (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is CCc1c(C(=O)c2cc(C)cc(/C=C/C#N)c2)n(Cc2cc(N)nc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
The InChIKey is RWLYOFNQRMKGLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-3-17-20(21(30)16-8-13(2)7-14(9-16)5-4-6-25)29(23(32)28-22(17)31)12-15-10-18(24)27-19(26)11-15/h4-5,7-11H,3,12H2,1-2H3,(H2,26,27)(H,28,31,32)/b5-4+.
What are the key properties of (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?
(E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile has a molecular weight of 433.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 25029449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).