(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C8H8ClN3O2 — CID 178042263

IUPAC(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC[C@@H]1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C8H8ClN3O2/c1-2-4-5-6(9)10-3-11-7(5)12-8(13)14-4/h3-4H,2H2,1H3,(H,10,11,12,13)/t4-/m0/s1
InChIKeyRJZNGHRWVUJGSU-BYPYZUCNSA-N
MW213.62 g/mol
LogP2.14
Rot. Bonds1

About (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178042263) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178042263
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC[C@@H]1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C8H8ClN3O2/c1-2-4-5-6(9)10-3-11-7(5)12-8(13)14-4/h3-4H,2H2,1H3,(H,10,11,12,13)/t4-/m0/s1
InChIKeyRJZNGHRWVUJGSU-BYPYZUCNSA-N
XLogP2.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
CID 178041415
5-Chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041457
(4R)-5-bromo-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041526
(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041724
(4R)-5-chloro-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041820
5-Chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041999
(4R)-5-chloro-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042036
(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129
4-(2-Methylpropyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 145240077
4-Ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154024927
(S)-5-Chloro-4-methyl-1H-pyrimido[4,5-d][1,3]oxazin-2(4H)-one
CID 154663211
(4R)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663245

Frequently Asked Questions

What is the IUPAC name of (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178042263) is (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC[C@@H]1OC(=O)Nc2ncnc(Cl)c21.
What is the InChIKey of (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is RJZNGHRWVUJGSU-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c1-2-4-5-6(9)10-3-11-7(5)12-8(13)14-4/h3-4H,2H2,1H3,(H,10,11,12,13)/t4-/m0/s1.
What are the key properties of (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 213.62 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-chloro-4-ethyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).