2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one

C10H8ClN3OS — CID 79244812

IUPAC2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCc2cc(Cl)ccn2)[nH]1
InChIInChI=1S/C10H8ClN3OS/c11-7-1-3-12-8(5-7)6-16-10-13-4-2-9(15)14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyIXBKAVWZMVIAKP-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.11
Rot. Bonds3

About 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 79244812) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID79244812
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCc2cc(Cl)ccn2)[nH]1
InChIInChI=1S/C10H8ClN3OS/c11-7-1-3-12-8(5-7)6-16-10-13-4-2-9(15)14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyIXBKAVWZMVIAKP-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 79244812) is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCc2cc(Cl)ccn2)[nH]1.
What is the InChIKey of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is IXBKAVWZMVIAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-7-1-3-12-8(5-7)6-16-10-13-4-2-9(15)14-10/h1-5H,6H2,(H,13,14,15).
What are the key properties of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 253.71 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 79244812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).