4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one

C18H21N5O2S — CID 135762396

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCN1CCN(c2nc(CSc3nc4ccccc4o3)cc(=O)[nH]2)CC1
InChIInChI=1S/C18H21N5O2S/c1-2-22-7-9-23(10-8-22)17-19-13(11-16(24)21-17)12-26-18-20-14-5-3-4-6-15(14)25-18/h3-6,11H,2,7-10,12H2,1H3,(H,19,21,24)
InChIKeyCPQQQQIEMSYPFS-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.35
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135762396) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135762396
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCN1CCN(c2nc(CSc3nc4ccccc4o3)cc(=O)[nH]2)CC1
InChIInChI=1S/C18H21N5O2S/c1-2-22-7-9-23(10-8-22)17-19-13(11-16(24)21-17)12-26-18-20-14-5-3-4-6-15(14)25-18/h3-6,11H,2,7-10,12H2,1H3,(H,19,21,24)
InChIKeyCPQQQQIEMSYPFS-UHFFFAOYSA-N
XLogP2.35
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135652867
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
2-(4-ethylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 135536917
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135654182
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135644902
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135762341
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3906746
2-(4-phenylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 135456330
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135762469
2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136925283
4-(ethylsulfanylmethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 136925290

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135762396) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one is CCN1CCN(c2nc(CSc3nc4ccccc4o3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is CPQQQQIEMSYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-2-22-7-9-23(10-8-22)17-19-13(11-16(24)21-17)12-26-18-20-14-5-3-4-6-15(14)25-18/h3-6,11H,2,7-10,12H2,1H3,(H,19,21,24).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 371.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135762396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).