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

C17H24N4O2 — CID 56775161

IUPAC(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CCCCC1
InChIInChI=1S/C17H24N4O2/c22-16-12-23-15-11-20(17-18-7-4-8-19-17)10-14(15)21(16)9-13-5-2-1-3-6-13/h4,7-8,13-15H,1-3,5-6,9-12H2/t14-,15+/m1/s1
InChIKeyRJSSUOKHZATAHI-CABCVRRESA-N
MW316.40 g/mol
LogP1.47
Rot. Bonds3

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

(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775161) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775161
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CCCCC1
InChIInChI=1S/C17H24N4O2/c22-16-12-23-15-11-20(17-18-7-4-8-19-17)10-14(15)21(16)9-13-5-2-1-3-6-13/h4,7-8,13-15H,1-3,5-6,9-12H2/t14-,15+/m1/s1
InChIKeyRJSSUOKHZATAHI-CABCVRRESA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775161) is (4aR,7aS)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CCCCC1.
What is the InChIKey of (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RJSSUOKHZATAHI-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O2/c22-16-12-23-15-11-20(17-18-7-4-8-19-17)10-14(15)21(16)9-13-5-2-1-3-6-13/h4,7-8,13-15H,1-3,5-6,9-12H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 316.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).