4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C16H24ClN3O — CID 62086550

IUPAC4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCC(C)c1ncc(N2CCOC3CCCCC32)c(CCl)n1
InChIInChI=1S/C16H24ClN3O/c1-11(2)16-18-10-14(12(9-17)19-16)20-7-8-21-15-6-4-3-5-13(15)20/h10-11,13,15H,3-9H2,1-2H3
InChIKeyGNHRNMBBYAZCLT-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.49
Rot. Bonds3

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

4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 62086550) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID62086550
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCC(C)c1ncc(N2CCOC3CCCCC32)c(CCl)n1
InChIInChI=1S/C16H24ClN3O/c1-11(2)16-18-10-14(12(9-17)19-16)20-7-8-21-15-6-4-3-5-13(15)20/h10-11,13,15H,3-9H2,1-2H3
InChIKeyGNHRNMBBYAZCLT-UHFFFAOYSA-N
XLogP3.49
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,5-dimethylmorpholine
CID 55032943
4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
CID 55032990
4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
CID 55033037
4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 55033038
4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine
CID 62086370
4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62086374
4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine
CID 62086375
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62086379
4-(Chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine
CID 62086547
4-(chloromethyl)-N-methyl-N-(oxan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
CID 62086548
4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
CID 62086726
4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,2,6-trimethylmorpholine
CID 62086730

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 62086550) is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CC(C)c1ncc(N2CCOC3CCCCC32)c(CCl)n1.
What is the InChIKey of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is GNHRNMBBYAZCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-11(2)16-18-10-14(12(9-17)19-16)20-7-8-21-15-6-4-3-5-13(15)20/h10-11,13,15H,3-9H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 309.84 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 62086550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).