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

C7H6ClN3O2 — CID 154663211

IUPAC(4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESC[C@@H]1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C7H6ClN3O2/c1-3-4-5(8)9-2-10-6(4)11-7(12)13-3/h2-3H,1H3,(H,9,10,11,12)/t3-/m0/s1
InChIKeyUCXVUYVBCHLUEN-VKHMYHEASA-N
MW199.60 g/mol
LogP1.75
Rot. Bonds

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

(4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 154663211) has the molecular formula C7H6ClN3O2 and a molecular weight of 199.60 g/mol. Its IUPAC name is (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID154663211
Molecular FormulaC7H6ClN3O2
Molecular Weight199.60 g/mol
Exact Mass199.01
IUPAC Name(4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESC[C@@H]1OC(=O)Nc2ncnc(Cl)c21
InChIInChI=1S/C7H6ClN3O2/c1-3-4-5(8)9-2-10-6(4)11-7(12)13-3/h2-3H,1H3,(H,9,10,11,12)/t3-/m0/s1
InChIKeyUCXVUYVBCHLUEN-VKHMYHEASA-N
XLogP1.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 51.75
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
(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-iodo-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042079
(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129
(4R)-5-bromo-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178043255
4-Methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 152726157
(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
5-chloro-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 166848736

Frequently Asked Questions

What is the IUPAC name of (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 154663211) is (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is C[C@@H]1OC(=O)Nc2ncnc(Cl)c21.
What is the InChIKey of (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is UCXVUYVBCHLUEN-VKHMYHEASA-N. The full InChI is InChI=1S/C7H6ClN3O2/c1-3-4-5(8)9-2-10-6(4)11-7(12)13-3/h2-3H,1H3,(H,9,10,11,12)/t3-/m0/s1.
What are the key properties of (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 199.60 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-chloro-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 154663211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).