(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C12H17N3O — CID 98775699

IUPAC(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C12H17N3O/c1-2-5-11-10(4-1)15(8-9-16-11)12-13-6-3-7-14-12/h3,6-7,10-11H,1-2,4-5,8-9H2/t10-,11-/m1/s1
InChIKeyUSLFZHAQIXFRAG-GHMZBOCLSA-N
MW219.29 g/mol
LogP1.62
Rot. Bonds1

About (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 98775699) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID98775699
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C12H17N3O/c1-2-5-11-10(4-1)15(8-9-16-11)12-13-6-3-7-14-12/h3,6-7,10-11H,1-2,4-5,8-9H2/t10-,11-/m1/s1
InChIKeyUSLFZHAQIXFRAG-GHMZBOCLSA-N
XLogP1.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107082323
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
CID 107553724
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidin-5-yl]ethanamine
CID 113388520
(4aR,6S,8aR)-N,N-dimethyl-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317128
(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
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)pyrazin-2-amine
CID 80653626
N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]ethanamine
CID 62293718
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80812190
[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-methylpyrimidin-4-yl]methanamine
CID 107541866
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)quinoxalin-2-amine
CID 102986147
4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 79072587
(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
CID 174218235

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 98775699) is (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is c1cnc(N2CCO[C@@H]3CCCC[C@H]32)nc1.
What is the InChIKey of (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is USLFZHAQIXFRAG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-5-11-10(4-1)15(8-9-16-11)12-13-6-3-7-14-12/h3,6-7,10-11H,1-2,4-5,8-9H2/t10-,11-/m1/s1.
What are the key properties of (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 219.29 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 98775699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).