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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Related Compounds

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 158558920
(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 137291413
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 146484081
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137291629
N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide
CID 155208780
(2R)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 137291412
5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291705
1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 137291501
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291591
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291595
4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291706
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 146484104

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).