2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole

C18H20N6S — CID 72874008

IUPAC2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(c3nccc(-c4cccnc4)n3)CC2)cs1
InChIInChI=1S/C18H20N6S/c1-14-21-16(13-25-14)12-23-7-9-24(10-8-23)18-20-6-4-17(22-18)15-3-2-5-19-11-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyLCHGEKRIFQLLTC-UHFFFAOYSA-N
MW352.47 g/mol
LogP2.63
Rot. Bonds4

About 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 72874008) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID72874008
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC Name2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(c3nccc(-c4cccnc4)n3)CC2)cs1
InChIInChI=1S/C18H20N6S/c1-14-21-16(13-25-14)12-23-7-9-24(10-8-23)18-20-6-4-17(22-18)15-3-2-5-19-11-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyLCHGEKRIFQLLTC-UHFFFAOYSA-N
XLogP2.63
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole (CID 72874008) is 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCN(c3nccc(-c4cccnc4)n3)CC2)cs1.
What is the InChIKey of 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is LCHGEKRIFQLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S/c1-14-21-16(13-25-14)12-23-7-9-24(10-8-23)18-20-6-4-17(22-18)15-3-2-5-19-11-15/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 352.47 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72874008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).