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

C16H20N4OS — CID 125192146

IUPAC(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)s1
InChIInChI=1S/C16H20N4OS/c1-12-3-4-13(22-12)9-19-10-14-15(11-19)21-8-7-20(14)16-17-5-2-6-18-16/h2-6,14-15H,7-11H2,1H3/t14-,15-/m0/s1
InChIKeyFRNACWLSQKIKRG-GJZGRUSLSA-N
MW316.43 g/mol
LogP1.94
Rot. Bonds3

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

(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 125192146) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID125192146
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)s1
InChIInChI=1S/C16H20N4OS/c1-12-3-4-13(22-12)9-19-10-14-15(11-19)21-8-7-20(14)16-17-5-2-6-18-16/h2-6,14-15H,7-11H2,1H3/t14-,15-/m0/s1
InChIKeyFRNACWLSQKIKRG-GJZGRUSLSA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171695865
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377537
(2R)-4-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-ylmorpholine
CID 125003279
(4aR,7aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022981
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 98895919
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
1-[4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]ethanamine
CID 115315061
[(3aS,4R,7aS)-6-[(5-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365003
(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377499
4-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131645182
(5aS,9aR)-4-(6-methylpyridazin-3-yl)-8-[(5-methylthiophen-2-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124795422

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 125192146) is (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)s1.
What is the InChIKey of (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is FRNACWLSQKIKRG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-3-4-13(22-12)9-19-10-14-15(11-19)21-8-7-20(14)16-17-5-2-6-18-16/h2-6,14-15H,7-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 316.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 125192146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).