4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine

C17H23ClN4S — CID 50982415

IUPAC4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine
SMILESCc1nc(C(C)C)cc(N2CCN(Cc3ccc(Cl)s3)CC2)n1
InChIInChI=1S/C17H23ClN4S/c1-12(2)15-10-17(20-13(3)19-15)22-8-6-21(7-9-22)11-14-4-5-16(18)23-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyOMLXOGREWKRMCX-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.95
Rot. Bonds4

About 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine

4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine (PubChem CID 50982415) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine
PubChem CID50982415
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine
SMILESCc1nc(C(C)C)cc(N2CCN(Cc3ccc(Cl)s3)CC2)n1
InChIInChI=1S/C17H23ClN4S/c1-12(2)15-10-17(20-13(3)19-15)22-8-6-21(7-9-22)11-14-4-5-16(18)23-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyOMLXOGREWKRMCX-UHFFFAOYSA-N
XLogP3.95
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine?
The IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine (CID 50982415) is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine is Cc1nc(C(C)C)cc(N2CCN(Cc3ccc(Cl)s3)CC2)n1.
What is the InChIKey of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine?
The InChIKey is OMLXOGREWKRMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-12(2)15-10-17(20-13(3)19-15)22-8-6-21(7-9-22)11-14-4-5-16(18)23-14/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine?
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine has a molecular weight of 350.92 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methyl-6-propan-2-ylpyrimidine is sourced from PubChem (CID 50982415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).