(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C19H24N4O3 — CID 59440885

IUPAC(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCOC(C)(C)c1ccc(N2C[C@@H](C)Oc3ncnc(N)c3C2=O)cc1
InChIInChI=1S/C19H24N4O3/c1-5-25-19(3,4)13-6-8-14(9-7-13)23-10-12(2)26-17-15(18(23)24)16(20)21-11-22-17/h6-9,11-12H,5,10H2,1-4H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyZKJUHLVQQAUAGA-GFCCVEGCSA-N
MW356.43 g/mol
LogP2.76
Rot. Bonds4

About (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440885) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440885
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCOC(C)(C)c1ccc(N2C[C@@H](C)Oc3ncnc(N)c3C2=O)cc1
InChIInChI=1S/C19H24N4O3/c1-5-25-19(3,4)13-6-8-14(9-7-13)23-10-12(2)26-17-15(18(23)24)16(20)21-11-22-17/h6-9,11-12H,5,10H2,1-4H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyZKJUHLVQQAUAGA-GFCCVEGCSA-N
XLogP2.76
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
CID 46849764
4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 67438134
(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464454
(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464417
4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 67438407
2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide
CID 90685711
(8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464433
1,4-bis(2-ethoxypropan-2-yl)benzene
CID 54144220
2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-3-fluorophenyl]cyclohexyl]acetic acid
CID 68582867
4-(2-ethoxypropan-2-yl)aniline
CID 122627263
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
(5R)-3-(4-aminophenyl)-5-methyl-1,3-oxazolidin-2-one
CID 59742698

Frequently Asked Questions

What is the IUPAC name of (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440885) is (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CCOC(C)(C)c1ccc(N2C[C@@H](C)Oc3ncnc(N)c3C2=O)cc1.
What is the InChIKey of (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is ZKJUHLVQQAUAGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-5-25-19(3,4)13-6-8-14(9-7-13)23-10-12(2)26-17-15(18(23)24)16(20)21-11-22-17/h6-9,11-12H,5,10H2,1-4H3,(H2,20,21,22)/t12-/m1/s1.
What are the key properties of (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 356.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).