(4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

C18H16N6O — CID 142314550

IUPAC(4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1
InChIInChI=1S/C18H16N6O/c19-7-13-2-1-3-14(6-13)15-8-21-18(22-9-15)24-4-5-25-17-11-23(12-20)10-16(17)24/h1-3,6,8-9,16-17H,4-5,10-11H2/t16-,17+/m1/s1
InChIKeyWPJVPJGNCPMPNU-SJORKVTESA-N
MW332.37 g/mol
LogP1.39
Rot. Bonds2

About (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

(4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 142314550) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID142314550
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name(4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1
InChIInChI=1S/C18H16N6O/c19-7-13-2-1-3-14(6-13)15-8-21-18(22-9-15)24-4-5-25-17-11-23(12-20)10-16(17)24/h1-3,6,8-9,16-17H,4-5,10-11H2/t16-,17+/m1/s1
InChIKeyWPJVPJGNCPMPNU-SJORKVTESA-N
XLogP1.39
TPSA89.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 142314550) is (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1.
What is the InChIKey of (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is WPJVPJGNCPMPNU-SJORKVTESA-N. The full InChI is InChI=1S/C18H16N6O/c19-7-13-2-1-3-14(6-13)15-8-21-18(22-9-15)24-4-5-25-17-11-23(12-20)10-16(17)24/h1-3,6,8-9,16-17H,4-5,10-11H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 332.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[5-(3-cyanophenyl)pyrimidin-2-yl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 142314550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).