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

C20H24N6O3 — CID 122340282

IUPAC3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)n1
InChIInChI=1S/C20H24N6O3/c1-14-21-17(23(2)3)12-18(22-14)24-8-10-25(11-9-24)19(27)13-26-15-6-4-5-7-16(15)29-20(26)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyOBBKWQSQVFFXGW-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.11
Rot. Bonds4

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

3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 122340282) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID122340282
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)n1
InChIInChI=1S/C20H24N6O3/c1-14-21-17(23(2)3)12-18(22-14)24-8-10-25(11-9-24)19(27)13-26-15-6-4-5-7-16(15)29-20(26)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyOBBKWQSQVFFXGW-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-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 122332792
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122340355
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-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
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122340264
3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 91818382
3-[2-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 122279444
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
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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 43983388

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 122340282) is 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1nc(N(C)C)cc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)n1.
What is the InChIKey of 3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is OBBKWQSQVFFXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-14-21-17(23(2)3)12-18(22-14)24-8-10-25(11-9-24)19(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-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[6-(dimethylamino)-2-methylpyrimidin-4-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-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).