5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C18H21ClFN5O2 — CID 137288966

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCCC2CN2CCOCC2)c1Cl
InChIInChI=1S/C18H21ClFN5O2/c19-15-17(22-16(23-18(15)26)12-3-4-21-14(20)10-12)25-5-1-2-13(25)11-24-6-8-27-9-7-24/h3-4,10,13H,1-2,5-9,11H2,(H,22,23,26)
InChIKeyYVLDJMBKWBARQG-UHFFFAOYSA-N
MW393.85 g/mol
LogP1.93
Rot. Bonds4

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137288966) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID137288966
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCCC2CN2CCOCC2)c1Cl
InChIInChI=1S/C18H21ClFN5O2/c19-15-17(22-16(23-18(15)26)12-3-4-21-14(20)10-12)25-5-1-2-13(25)11-24-6-8-27-9-7-24/h3-4,10,13H,1-2,5-9,11H2,(H,22,23,26)
InChIKeyYVLDJMBKWBARQG-UHFFFAOYSA-N
XLogP1.93
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 137288966) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCCC2CN2CCOCC2)c1Cl.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is YVLDJMBKWBARQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c19-15-17(22-16(23-18(15)26)12-3-4-21-14(20)10-12)25-5-1-2-13(25)11-24-6-8-27-9-7-24/h3-4,10,13H,1-2,5-9,11H2,(H,22,23,26).
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 393.85 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137288966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).