1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide

C18H21ClFN5O2 — CID 146484077

IUPAC1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H21ClFN5O2/c1-10(2)22-17(26)11-4-7-25(8-5-11)16-14(19)18(27)24-15(23-16)12-3-6-21-13(20)9-12/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyREWPQAVHFJLXLI-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.37
Rot. Bonds4

About 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 146484077) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID146484077
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H21ClFN5O2/c1-10(2)22-17(26)11-4-7-25(8-5-11)16-14(19)18(27)24-15(23-16)12-3-6-21-13(20)9-12/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyREWPQAVHFJLXLI-UHFFFAOYSA-N
XLogP2.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.37
H-Bond Donors ≤ 52
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 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 146484077) is 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is REWPQAVHFJLXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-10(2)22-17(26)11-4-7-25(8-5-11)16-14(19)18(27)24-15(23-16)12-3-6-21-13(20)9-12/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 393.85 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 146484077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).