2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

C17H19ClF3N5OS — CID 22944066

IUPAC2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)[nH]1
InChIInChI=1S/C17H19ClF3N5OS/c18-13-10-12(17(19,20)21)11-14(23-13)26-7-5-25(6-8-26)4-1-9-28-16-22-3-2-15(27)24-16/h2-3,10-11H,1,4-9H2,(H,22,24,27)
InChIKeyMNMOXPQNWQIDQQ-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.14
Rot. Bonds6

About 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 22944066) has the molecular formula C17H19ClF3N5OS and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID22944066
Molecular FormulaC17H19ClF3N5OS
Molecular Weight433.89 g/mol
Exact Mass433.10
IUPAC Name2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)[nH]1
InChIInChI=1S/C17H19ClF3N5OS/c18-13-10-12(17(19,20)21)11-14(23-13)26-7-5-25(6-8-26)4-1-9-28-16-22-3-2-15(27)24-16/h2-3,10-11H,1,4-9H2,(H,22,24,27)
InChIKeyMNMOXPQNWQIDQQ-UHFFFAOYSA-N
XLogP3.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (CID 22944066) is 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCCCN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)[nH]1.
What is the InChIKey of 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is MNMOXPQNWQIDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5OS/c18-13-10-12(17(19,20)21)11-14(23-13)26-7-5-25(6-8-26)4-1-9-28-16-22-3-2-15(27)24-16/h2-3,10-11H,1,4-9H2,(H,22,24,27).
What are the key properties of 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 433.89 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22944066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).