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

C17H17N5O — CID 142314567

IUPAC(4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1C[C@@H]2OCCN(c3nccc(-c4ccccc4)n3)[C@@H]2C1
InChIInChI=1S/C17H17N5O/c18-12-21-10-15-16(11-21)23-9-8-22(15)17-19-7-6-14(20-17)13-4-2-1-3-5-13/h1-7,15-16H,8-11H2/t15-,16+/m1/s1
InChIKeyVPYYGJSVILHEFW-CVEARBPZSA-N
MW307.36 g/mol
LogP1.51
Rot. Bonds2

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

(4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 142314567) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is (4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID142314567
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name(4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1C[C@@H]2OCCN(c3nccc(-c4ccccc4)n3)[C@@H]2C1
InChIInChI=1S/C17H17N5O/c18-12-21-10-15-16(11-21)23-9-8-22(15)17-19-7-6-14(20-17)13-4-2-1-3-5-13/h1-7,15-16H,8-11H2/t15-,16+/m1/s1
InChIKeyVPYYGJSVILHEFW-CVEARBPZSA-N
XLogP1.51
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 142314567) is (4aR,7aS)-4-(4-phenylpyrimidin-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-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#CN1C[C@@H]2OCCN(c3nccc(-c4ccccc4)n3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is VPYYGJSVILHEFW-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17N5O/c18-12-21-10-15-16(11-21)23-9-8-22(15)17-19-7-6-14(20-17)13-4-2-1-3-5-13/h1-7,15-16H,8-11H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(4-phenylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 142314567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).