2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine

C9H13ClN4 — CID 86329375

IUPAC2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine
SMILESC[C@H]1CNCCN1c1ccnc(Cl)n1
InChIInChI=1S/C9H13ClN4/c1-7-6-11-4-5-14(7)8-2-3-12-9(10)13-8/h2-3,7,11H,4-6H2,1H3/t7-/m0/s1
InChIKeyOUBNTDTXGFVJCK-ZETCQYMHSA-N
MW212.68 g/mol
LogP0.93
Rot. Bonds1

About 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine

2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine (PubChem CID 86329375) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine
PubChem CID86329375
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine
SMILESC[C@H]1CNCCN1c1ccnc(Cl)n1
InChIInChI=1S/C9H13ClN4/c1-7-6-11-4-5-14(7)8-2-3-12-9(10)13-8/h2-3,7,11H,4-6H2,1H3/t7-/m0/s1
InChIKeyOUBNTDTXGFVJCK-ZETCQYMHSA-N
XLogP0.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine (CID 86329375) is 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine is C[C@H]1CNCCN1c1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine?
The InChIKey is OUBNTDTXGFVJCK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13ClN4/c1-7-6-11-4-5-14(7)8-2-3-12-9(10)13-8/h2-3,7,11H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine?
2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine has a molecular weight of 212.68 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 86329375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).