6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one

C24H22N4O3 — CID 129126781

IUPAC6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2)N(C)C(=O)CO4)C(=O)C3(C)C)cn1
InChIInChI=1S/C24H22N4O3/c1-14-25-11-16(12-26-14)15-5-7-18-19(9-15)28(23(30)24(18,2)3)17-6-8-21-20(10-17)27(4)22(29)13-31-21/h5-12H,13H2,1-4H3
InChIKeyJPMJOWQKHQVHID-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.76
Rot. Bonds2

About 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one

6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 129126781) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID129126781
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2)N(C)C(=O)CO4)C(=O)C3(C)C)cn1
InChIInChI=1S/C24H22N4O3/c1-14-25-11-16(12-26-14)15-5-7-18-19(9-15)28(23(30)24(18,2)3)17-6-8-21-20(10-17)27(4)22(29)13-31-21/h5-12H,13H2,1-4H3
InChIKeyJPMJOWQKHQVHID-UHFFFAOYSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one (CID 129126781) is 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one is Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2)N(C)C(=O)CO4)C(=O)C3(C)C)cn1.
What is the InChIKey of 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is JPMJOWQKHQVHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-14-25-11-16(12-26-14)15-5-7-18-19(9-15)28(23(30)24(18,2)3)17-6-8-21-20(10-17)27(4)22(29)13-31-21/h5-12H,13H2,1-4H3.
What are the key properties of 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one?
6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 414.47 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 129126781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).