3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C20H24N6O3 — CID 122332792

IUPAC3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)n1
InChIInChI=1S/C20H24N6O3/c1-14-12-17(23(2)3)22-19(21-14)25-10-8-24(9-11-25)18(27)13-26-15-6-4-5-7-16(15)29-20(26)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXDBMHIGFMQLUHR-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.11
Rot. Bonds4

About 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 122332792) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID122332792
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)n1
InChIInChI=1S/C20H24N6O3/c1-14-12-17(23(2)3)22-19(21-14)25-10-8-24(9-11-25)18(27)13-26-15-6-4-5-7-16(15)29-20(26)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXDBMHIGFMQLUHR-UHFFFAOYSA-N
XLogP1.11
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 122340282
2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 154830244
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 91780343
3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 122343474
3-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 134063543
3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 122344460
3-[2-[4-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 154854112
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 122352825
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 122357195
3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 43983388
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031971

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 122332792) is 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1cc(N(C)C)nc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)n1.
What is the InChIKey of 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is XDBMHIGFMQLUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-14-12-17(23(2)3)22-19(21-14)25-10-8-24(9-11-25)18(27)13-26-15-6-4-5-7-16(15)29-20(26)28/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 396.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122332792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).