N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide

C25H28N6O3 — CID 23647893

IUPACN-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2
InChIInChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
InChIKeyUQHQDWYHACOCCN-VWLOTQADSA-N
MW460.54 g/mol
LogP2.65
Rot. Bonds6

About N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide

N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide (PubChem CID 23647893) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide
PubChem CID23647893
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2
InChIInChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
InChIKeyUQHQDWYHACOCCN-VWLOTQADSA-N
XLogP2.65
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
CID 6914629
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647886
N-{2-[6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-YL]ethyl}acetamide
CID 6914627
N-[2-({2-Amino-6-Ethyl-5-[4-(3-Methoxypropyl)-2,2-Dimethyl-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-6-Yl]pyrimidin-4-Yl}amino)ethyl]naphthalene-2-Sulfonamide
CID 11963547
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6914628
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 11504581
rac-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 16043268
4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]phenyl}-3-methoxybenzamide
CID 23644728
6-ethyl-5-[4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
CID 23647871
6-ethyl-5-[(2R)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
CID 23647872
6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
CID 23647873
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647874

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide (CID 23647893) is N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2.
What is the InChIKey of N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide?
The InChIKey is UQHQDWYHACOCCN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1.
What are the key properties of N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide?
N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide has a molecular weight of 460.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 23647893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).