5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one

C19H22ClFN4O2 — CID 158558920

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(C)CC(=O)C1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C19H22ClFN4O2/c1-11(2)9-14(26)12-4-7-25(8-5-12)18-16(20)19(27)24-17(23-18)13-3-6-22-15(21)10-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,23,24,27)
InChIKeyHQQGGDWXYBBRTN-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.46
Rot. Bonds5

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 158558920) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID158558920
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(C)CC(=O)C1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C19H22ClFN4O2/c1-11(2)9-14(26)12-4-7-25(8-5-12)18-16(20)19(27)24-17(23-18)13-3-6-22-15(21)10-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,23,24,27)
InChIKeyHQQGGDWXYBBRTN-UHFFFAOYSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one (CID 158558920) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one is CC(C)CC(=O)C1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is HQQGGDWXYBBRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c1-11(2)9-14(26)12-4-7-25(8-5-12)18-16(20)19(27)24-17(23-18)13-3-6-22-15(21)10-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,23,24,27).
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 392.86 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 158558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).