4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine

C13H18N6S — CID 50980313

IUPAC4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(N2CCN(Cc3ncc[nH]3)CC2)n1
InChIInChI=1S/C13H18N6S/c1-20-13-16-3-2-12(17-13)19-8-6-18(7-9-19)10-11-14-4-5-15-11/h2-5H,6-10H2,1H3,(H,14,15)
InChIKeyKZZJNXYAXXIVIS-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.24
Rot. Bonds4

About 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine

4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 50980313) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID50980313
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(N2CCN(Cc3ncc[nH]3)CC2)n1
InChIInChI=1S/C13H18N6S/c1-20-13-16-3-2-12(17-13)19-8-6-18(7-9-19)10-11-14-4-5-15-11/h2-5H,6-10H2,1H3,(H,14,15)
InChIKeyKZZJNXYAXXIVIS-UHFFFAOYSA-N
XLogP1.24
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 165432585
2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171690471
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
1-(1H-imidazol-2-ylmethyl)-4-pyridin-2-yl-1,4-diazepane
CID 95811332
2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
CID 171993106
1-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 3597309
(2S)-3-cyclohexyl-2-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
CID 72921817
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 165433739
4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 70750135
2-methylsulfanyl-4-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]pyrimidine
CID 166605956
[(2R)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 86329335
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
CID 146143215

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine (CID 50980313) is 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine is CSc1nccc(N2CCN(Cc3ncc[nH]3)CC2)n1.
What is the InChIKey of 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is KZZJNXYAXXIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-20-13-16-3-2-12(17-13)19-8-6-18(7-9-19)10-11-14-4-5-15-11/h2-5H,6-10H2,1H3,(H,14,15).
What are the key properties of 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 290.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 50980313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).