4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine

C14H22ClN3O — CID 62086375

IUPAC4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine
SMILESCC(C)c1ncc(N2CCOCC2(C)C)c(CCl)n1
InChIInChI=1S/C14H22ClN3O/c1-10(2)13-16-8-12(11(7-15)17-13)18-5-6-19-9-14(18,3)4/h8,10H,5-7,9H2,1-4H3
InChIKeyGFJBRPXBYQRMFV-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.95
Rot. Bonds3

About 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine

4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine (PubChem CID 62086375) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine
PubChem CID62086375
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine
SMILESCC(C)c1ncc(N2CCOCC2(C)C)c(CCl)n1
InChIInChI=1S/C14H22ClN3O/c1-10(2)13-16-8-12(11(7-15)17-13)18-5-6-19-9-14(18,3)4/h8,10H,5-7,9H2,1-4H3
InChIKeyGFJBRPXBYQRMFV-UHFFFAOYSA-N
XLogP2.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.95
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]-3,3-dimethylmorpholine?
The IUPAC name of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine (CID 62086375) is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine?
The canonical SMILES for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine is CC(C)c1ncc(N2CCOCC2(C)C)c(CCl)n1.
What is the InChIKey of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine?
The InChIKey is GFJBRPXBYQRMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-10(2)13-16-8-12(11(7-15)17-13)18-5-6-19-9-14(18,3)4/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine?
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine has a molecular weight of 283.80 g/mol, XLogP of 2.95, 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]-3,3-dimethylmorpholine is sourced from PubChem (CID 62086375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).