4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide

C23H22N4O4 — CID 56583111

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
SMILESCc1cc(Oc2ncccn2)ccc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H22N4O4/c1-16-15-17(31-23-24-11-4-12-25-23)7-8-18(16)26-21(28)9-10-22(29)27-13-14-30-20-6-3-2-5-19(20)27/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,26,28)
InChIKeyRZDPXYVESSUAOU-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.72
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide (PubChem CID 56583111) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
PubChem CID56583111
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
SMILESCc1cc(Oc2ncccn2)ccc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H22N4O4/c1-16-15-17(31-23-24-11-4-12-25-23)7-8-18(16)26-21(28)9-10-22(29)27-13-14-30-20-6-3-2-5-19(20)27/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,26,28)
InChIKeyRZDPXYVESSUAOU-UHFFFAOYSA-N
XLogP3.72
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
4-(methylamino)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)butanamide
CID 119753515
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 56582738
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxydibenzofuran-3-yl)-4-oxobutanamide
CID 56559845
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56567681
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide
CID 56567481

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide (CID 56583111) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide is Cc1cc(Oc2ncccn2)ccc1NC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide?
The InChIKey is RZDPXYVESSUAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-16-15-17(31-23-24-11-4-12-25-23)7-8-18(16)26-21(28)9-10-22(29)27-13-14-30-20-6-3-2-5-19(20)27/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,26,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide has a molecular weight of 418.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 56583111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).