5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C9H10ClN3O2 — CID 178041470

IUPAC5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCCC1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C9H10ClN3O2/c1-2-3-5-6-7(10)11-4-12-8(6)13-9(14)15-5/h4-5H,2-3H2,1H3,(H,11,12,13,14)
InChIKeyKIMJXRJAYYKBLN-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.53
Rot. Bonds2

About 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041470) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041470
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCCC1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C9H10ClN3O2/c1-2-3-5-6-7(10)11-4-12-8(6)13-9(14)15-5/h4-5H,2-3H2,1H3,(H,11,12,13,14)
InChIKeyKIMJXRJAYYKBLN-UHFFFAOYSA-N
XLogP2.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-Chloro-4-methyl-1H-pyrimido[4,5-d][1,3]oxazin-2(4H)-one
CID 156693982

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041470) is 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CCCC1OC(=O)Nc2ncnc(Cl)c21.
What is the InChIKey of 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is KIMJXRJAYYKBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-2-3-5-6-7(10)11-4-12-8(6)13-9(14)15-5/h4-5H,2-3H2,1H3,(H,11,12,13,14).
What are the key properties of 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 227.65 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-propyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).