6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one

C9H6Cl2N2OS — CID 114582090

IUPAC6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1Cc1ccc(Cl)s1
InChIInChI=1S/C9H6Cl2N2OS/c10-7-3-9(14)13(5-12-7)4-6-1-2-8(11)15-6/h1-3,5H,4H2
InChIKeyQSOFJMFMKLJTQC-UHFFFAOYSA-N
MW261.13 g/mol
LogP2.66
Rot. Bonds2

About 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one

6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one (PubChem CID 114582090) has the molecular formula C9H6Cl2N2OS and a molecular weight of 261.13 g/mol. Its IUPAC name is 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one
PubChem CID114582090
Molecular FormulaC9H6Cl2N2OS
Molecular Weight261.13 g/mol
Exact Mass259.96
IUPAC Name6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1Cc1ccc(Cl)s1
InChIInChI=1S/C9H6Cl2N2OS/c10-7-3-9(14)13(5-12-7)4-6-1-2-8(11)15-6/h1-3,5H,4H2
InChIKeyQSOFJMFMKLJTQC-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one (CID 114582090) is 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one is O=c1cc(Cl)ncn1Cc1ccc(Cl)s1.
What is the InChIKey of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one?
The InChIKey is QSOFJMFMKLJTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS/c10-7-3-9(14)13(5-12-7)4-6-1-2-8(11)15-6/h1-3,5H,4H2.
What are the key properties of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one?
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one has a molecular weight of 261.13 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).