N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide

C20H24N6O3 — CID 23647885

IUPACN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
InChIInChI=1S/C20H24N6O3/c1-3-13-16(17(21)25-19(22)24-13)12-4-5-15-14(10-12)26(9-8-23-11(2)27)18(28)20(29-15)6-7-20/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)(H4,21,22,24,25)
InChIKeyULSULMMOPVCYQW-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.26
Rot. Bonds5

About N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide

N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide (PubChem CID 23647885) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide
PubChem CID23647885
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
InChIInChI=1S/C20H24N6O3/c1-3-13-16(17(21)25-19(22)24-13)12-4-5-15-14(10-12)26(9-8-23-11(2)27)18(28)20(29-15)6-7-20/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)(H4,21,22,24,25)
InChIKeyULSULMMOPVCYQW-UHFFFAOYSA-N
XLogP1.26
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.26
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-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647893
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
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
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
(2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647875

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide (CID 23647885) is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2.
What is the InChIKey of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide?
The InChIKey is ULSULMMOPVCYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-3-13-16(17(21)25-19(22)24-13)12-4-5-15-14(10-12)26(9-8-23-11(2)27)18(28)20(29-15)6-7-20/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)(H4,21,22,24,25).
What are the key properties of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide?
N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]ethyl]acetamide is sourced from PubChem (CID 23647885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).