(5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C13H13ClN4OS — CID 1245529

IUPAC(5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H13ClN4OS/c14-11-3-2-10(20-11)12(19)17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-9H2
InChIKeySBOAYEPCXODIDN-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.15
Rot. Bonds2

About (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1245529) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1245529
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name(5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H13ClN4OS/c14-11-3-2-10(20-11)12(19)17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-9H2
InChIKeySBOAYEPCXODIDN-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1245529) is (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SBOAYEPCXODIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c14-11-3-2-10(20-11)12(19)17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-9H2.
What are the key properties of (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 308.79 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1245529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).