4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one

C21H25N5OS — CID 167850001

IUPAC4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCN(c3nc(-c4ccc(C(C)C)cc4)cs3)CC2)n1
InChIInChI=1S/C21H25N5OS/c1-14(2)16-4-6-17(7-5-16)18-13-28-21(23-18)26-10-8-25(9-11-26)20-22-15(3)12-19(27)24-20/h4-7,12-14H,8-11H2,1-3H3,(H,22,24,27)
InChIKeyBLEMUPLYKXPMKU-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.65
Rot. Bonds4

About 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one

4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 167850001) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID167850001
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCN(c3nc(-c4ccc(C(C)C)cc4)cs3)CC2)n1
InChIInChI=1S/C21H25N5OS/c1-14(2)16-4-6-17(7-5-16)18-13-28-21(23-18)26-10-8-25(9-11-26)20-22-15(3)12-19(27)24-20/h4-7,12-14H,8-11H2,1-3H3,(H,22,24,27)
InChIKeyBLEMUPLYKXPMKU-UHFFFAOYSA-N
XLogP3.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 167850001) is 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCN(c3nc(-c4ccc(C(C)C)cc4)cs3)CC2)n1.
What is the InChIKey of 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is BLEMUPLYKXPMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-14(2)16-4-6-17(7-5-16)18-13-28-21(23-18)26-10-8-25(9-11-26)20-22-15(3)12-19(27)24-20/h4-7,12-14H,8-11H2,1-3H3,(H,22,24,27).
What are the key properties of 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one?
4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 395.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167850001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).