4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine

C12H18ClN3O — CID 62086370

IUPAC4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine
SMILESCC(C)c1ncc(N2CCOCC2)c(CCl)n1
InChIInChI=1S/C12H18ClN3O/c1-9(2)12-14-8-11(10(7-13)15-12)16-3-5-17-6-4-16/h8-9H,3-7H2,1-2H3
InChIKeyFCYDATXIDDYNLK-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.18
Rot. Bonds3

About 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine

4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine (PubChem CID 62086370) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine
PubChem CID62086370
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine
SMILESCC(C)c1ncc(N2CCOCC2)c(CCl)n1
InChIInChI=1S/C12H18ClN3O/c1-9(2)12-14-8-11(10(7-13)15-12)16-3-5-17-6-4-16/h8-9H,3-7H2,1-2H3
InChIKeyFCYDATXIDDYNLK-UHFFFAOYSA-N
XLogP2.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.18
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]morpholine?
The IUPAC name of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine (CID 62086370) is 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine?
The canonical SMILES for 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine is CC(C)c1ncc(N2CCOCC2)c(CCl)n1.
What is the InChIKey of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine?
The InChIKey is FCYDATXIDDYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9(2)12-14-8-11(10(7-13)15-12)16-3-5-17-6-4-16/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine?
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine has a molecular weight of 255.75 g/mol, XLogP of 2.18, 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]morpholine is sourced from PubChem (CID 62086370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).