5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine

C14H17BrN6OS — CID 171702205

IUPAC5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCOc1cnc(N2CCN(c3nc(SC)ncc3Br)CC2)nc1
InChIInChI=1S/C14H17BrN6OS/c1-22-10-7-16-13(17-8-10)21-5-3-20(4-6-21)12-11(15)9-18-14(19-12)23-2/h7-9H,3-6H2,1-2H3
InChIKeyXCBDFNPGFAXVCT-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.09
Rot. Bonds4

About 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine

5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 171702205) has the molecular formula C14H17BrN6OS and a molecular weight of 397.30 g/mol. Its IUPAC name is 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID171702205
Molecular FormulaC14H17BrN6OS
Molecular Weight397.30 g/mol
Exact Mass396.04
IUPAC Name5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCOc1cnc(N2CCN(c3nc(SC)ncc3Br)CC2)nc1
InChIInChI=1S/C14H17BrN6OS/c1-22-10-7-16-13(17-8-10)21-5-3-20(4-6-21)12-11(15)9-18-14(19-12)23-2/h7-9H,3-6H2,1-2H3
InChIKeyXCBDFNPGFAXVCT-UHFFFAOYSA-N
XLogP2.09
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-5-methoxypyrimidine
CID 171701012
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172893574
5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 171691431
2-(azetidin-1-yl)-5-methoxypyrimidine
CID 163343627
2-[4-(5-bromo-3-chloro-2-pyridinyl)piperazin-1-yl]-5-methoxypyrimidine
CID 171701414
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154583443
3-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]oxy-2,5-dimethylpyrazine
CID 163351280
5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
CID 165435366
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345409
4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]thieno[3,2-c]pyridine
CID 171702458
4-[[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603383
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine (CID 171702205) is 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine is COc1cnc(N2CCN(c3nc(SC)ncc3Br)CC2)nc1.
What is the InChIKey of 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is XCBDFNPGFAXVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6OS/c1-22-10-7-16-13(17-8-10)21-5-3-20(4-6-21)12-11(15)9-18-14(19-12)23-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 397.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 171702205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).