(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C12H15N5O2 — CID 154663225

IUPAC(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESC[C@@H]1OC(=O)Nc2ncnc(N3CCNC4CC43)c21
InChIInChI=1S/C12H15N5O2/c1-6-9-10(16-12(18)19-6)14-5-15-11(9)17-3-2-13-7-4-8(7)17/h5-8,13H,2-4H2,1H3,(H,14,15,16,18)/t6-,7?,8?/m0/s1
InChIKeyZIOXLDRYNKWSNA-KKMMWDRVSA-N
MW261.28 g/mol
LogP0.65
Rot. Bonds1

About (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 154663225) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID154663225
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESC[C@@H]1OC(=O)Nc2ncnc(N3CCNC4CC43)c21
InChIInChI=1S/C12H15N5O2/c1-6-9-10(16-12(18)19-6)14-5-15-11(9)17-3-2-13-7-4-8(7)17/h5-8,13H,2-4H2,1H3,(H,14,15,16,18)/t6-,7?,8?/m0/s1
InChIKeyZIOXLDRYNKWSNA-KKMMWDRVSA-N
XLogP0.65
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(4R)-5-[6-[(4aS,7aR)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041972
4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 167141547
tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 164762117
5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 164545489
4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041828
(4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041509
(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129
(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041724
(5R)-5-methyl-4-[(2S)-2-methylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 67339039
4-amino-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 84651793
5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041601
2-(6-ethenyl-3-pyridinyl)-2,5-diazabicyclo[4.1.0]heptane
CID 166089001

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 154663225) is (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is C[C@@H]1OC(=O)Nc2ncnc(N3CCNC4CC43)c21.
What is the InChIKey of (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is ZIOXLDRYNKWSNA-KKMMWDRVSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-6-9-10(16-12(18)19-6)14-5-15-11(9)17-3-2-13-7-4-8(7)17/h5-8,13H,2-4H2,1H3,(H,14,15,16,18)/t6-,7?,8?/m0/s1.
What are the key properties of (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 261.28 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 154663225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).