(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H18N4O2 — CID 56775175

IUPAC(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C13H18N4O2/c1-9(2)17-10-6-16(13-14-4-3-5-15-13)7-11(10)19-8-12(17)18/h3-5,9-11H,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyHAPHNOMVDZNUIU-MNOVXSKESA-N
MW262.31 g/mol
LogP0.30
Rot. Bonds2

About (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775175) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775175
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C13H18N4O2/c1-9(2)17-10-6-16(13-14-4-3-5-15-13)7-11(10)19-8-12(17)18/h3-5,9-11H,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyHAPHNOMVDZNUIU-MNOVXSKESA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

Oxolan-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932528
2-methoxy-1-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3235433
2-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 53556600
(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775166
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
CID 97365391
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377536
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380652
1-[(3S,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97387616
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402663
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402664
2-Methoxy-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 97450999
2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97460586

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775175) is (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)N1C(=O)CO[C@H]2CN(c3ncccn3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is HAPHNOMVDZNUIU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(2)17-10-6-16(13-14-4-3-5-15-13)7-11(10)19-8-12(17)18/h3-5,9-11H,6-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).