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

C15H22ClN3O — CID 62086379

IUPAC4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCC(C)c1ncc(N2CCOC3CCCC32)c(CCl)n1
InChIInChI=1S/C15H22ClN3O/c1-10(2)15-17-9-13(11(8-16)18-15)19-6-7-20-14-5-3-4-12(14)19/h9-10,12,14H,3-8H2,1-2H3
InChIKeyRCVUXZPLLKHQOP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.10
Rot. Bonds3

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

4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 62086379) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID62086379
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCC(C)c1ncc(N2CCOC3CCCC32)c(CCl)n1
InChIInChI=1S/C15H22ClN3O/c1-10(2)15-17-9-13(11(8-16)18-15)19-6-7-20-14-5-3-4-12(14)19/h9-10,12,14H,3-8H2,1-2H3
InChIKeyRCVUXZPLLKHQOP-UHFFFAOYSA-N
XLogP3.10
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 62086379) is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CC(C)c1ncc(N2CCOC3CCCC32)c(CCl)n1.
What is the InChIKey of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is RCVUXZPLLKHQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-10(2)15-17-9-13(11(8-16)18-15)19-6-7-20-14-5-3-4-12(14)19/h9-10,12,14H,3-8H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 295.81 g/mol, XLogP of 3.10, 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]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 62086379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).