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

C15H20N4O3 — CID 56775166

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)n1
InChIInChI=1S/C15H20N4O3/c1-21-13-4-5-16-15(17-13)18-7-11-12(8-18)22-9-14(20)19(11)6-10-2-3-10/h4-5,10-12H,2-3,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyFVXNJBPYCKKSNG-NEPJUHHUSA-N
MW304.35 g/mol
LogP0.31
Rot. Bonds4

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

(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775166) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775166
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)n1
InChIInChI=1S/C15H20N4O3/c1-21-13-4-5-16-15(17-13)18-7-11-12(8-18)22-9-14(20)19(11)6-10-2-3-10/h4-5,10-12H,2-3,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyFVXNJBPYCKKSNG-NEPJUHHUSA-N
XLogP0.31
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95476404
4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56864854
(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 133128127
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402760
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
(2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153218
5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146078034
1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
CID 95557149
4-(bromomethyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168504278
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
3-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941234
3-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940770

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775166) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)n1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FVXNJBPYCKKSNG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-21-13-4-5-16-15(17-13)18-7-11-12(8-18)22-9-14(20)19(11)6-10-2-3-10/h4-5,10-12H,2-3,6-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 304.35 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).