5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine

C11H16BrClN4 — CID 79073012

IUPAC5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nc(Cl)ncc2Br)CC1(C)C
InChIInChI=1S/C11H16BrClN4/c1-11(2)7-17(5-4-16(11)3)9-8(12)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3
InChIKeyZMYCMQKBOVOVQU-UHFFFAOYSA-N
MW319.63 g/mol
LogP2.42
Rot. Bonds1

About 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine

5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine (PubChem CID 79073012) has the molecular formula C11H16BrClN4 and a molecular weight of 319.63 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine
PubChem CID79073012
Molecular FormulaC11H16BrClN4
Molecular Weight319.63 g/mol
Exact Mass318.02
IUPAC Name5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nc(Cl)ncc2Br)CC1(C)C
InChIInChI=1S/C11H16BrClN4/c1-11(2)7-17(5-4-16(11)3)9-8(12)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3
InChIKeyZMYCMQKBOVOVQU-UHFFFAOYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine (CID 79073012) is 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine is CN1CCN(c2nc(Cl)ncc2Br)CC1(C)C.
What is the InChIKey of 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine?
The InChIKey is ZMYCMQKBOVOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN4/c1-11(2)7-17(5-4-16(11)3)9-8(12)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3.
What are the key properties of 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine?
5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine has a molecular weight of 319.63 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(3,3,4-trimethylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 79073012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).