4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine

C16H19ClN4S — CID 133416457

IUPAC4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine
SMILESClc1cc(N2CCN(Cc3cccs3)CC2)nc(C2CC2)n1
InChIInChI=1S/C16H19ClN4S/c17-14-10-15(19-16(18-14)12-3-4-12)21-7-5-20(6-8-21)11-13-2-1-9-22-13/h1-2,9-10,12H,3-8,11H2
InChIKeyNRNKUGCDRMRSTG-UHFFFAOYSA-N
MW334.88 g/mol
LogP3.39
Rot. Bonds4

About 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine

4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine (PubChem CID 133416457) has the molecular formula C16H19ClN4S and a molecular weight of 334.88 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine
PubChem CID133416457
Molecular FormulaC16H19ClN4S
Molecular Weight334.88 g/mol
Exact Mass334.10
IUPAC Name4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine
SMILESClc1cc(N2CCN(Cc3cccs3)CC2)nc(C2CC2)n1
InChIInChI=1S/C16H19ClN4S/c17-14-10-15(19-16(18-14)12-3-4-12)21-7-5-20(6-8-21)11-13-2-1-9-22-13/h1-2,9-10,12H,3-8,11H2
InChIKeyNRNKUGCDRMRSTG-UHFFFAOYSA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine (CID 133416457) is 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine is Clc1cc(N2CCN(Cc3cccs3)CC2)nc(C2CC2)n1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine?
The InChIKey is NRNKUGCDRMRSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S/c17-14-10-15(19-16(18-14)12-3-4-12)21-7-5-20(6-8-21)11-13-2-1-9-22-13/h1-2,9-10,12H,3-8,11H2.
What are the key properties of 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine?
4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine has a molecular weight of 334.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 133416457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).