3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide

C22H28N6O4 — CID 41283047

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide
SMILESCCN1C[C@@H](CN(C)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)Oc2ccccc21
InChIInChI=1S/C22H28N6O4/c1-5-27-13-15(32-17-9-7-6-8-16(17)27)12-24(2)18(29)10-11-28-14-23-20-19(28)21(30)26(4)22(31)25(20)3/h6-9,14-15H,5,10-13H2,1-4H3/t15-/m1/s1
InChIKeyGSMWPRDFKICOPM-OAHLLOKOSA-N
MW440.50 g/mol
LogP0.57
Rot. Bonds6

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide (PubChem CID 41283047) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide
PubChem CID41283047
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide
SMILESCCN1C[C@@H](CN(C)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)Oc2ccccc21
InChIInChI=1S/C22H28N6O4/c1-5-27-13-15(32-17-9-7-6-8-16(17)27)12-24(2)18(29)10-11-28-14-23-20-19(28)21(30)26(4)22(31)25(20)3/h6-9,14-15H,5,10-13H2,1-4H3/t15-/m1/s1
InChIKeyGSMWPRDFKICOPM-OAHLLOKOSA-N
XLogP0.57
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide
CID 40975189
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 40790989
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 51158178
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylacetamide
CID 47011864
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylacetamide
CID 94797770
N-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-2-oxoethyl]-3-methylbenzamide
CID 46656096
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 52509829
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide (CID 41283047) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide is CCN1C[C@@H](CN(C)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)Oc2ccccc21.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide?
The InChIKey is GSMWPRDFKICOPM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-5-27-13-15(32-17-9-7-6-8-16(17)27)12-24(2)18(29)10-11-28-14-23-20-19(28)21(30)26(4)22(31)25(20)3/h6-9,14-15H,5,10-13H2,1-4H3/t15-/m1/s1.
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide has a molecular weight of 440.50 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 41283047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).