4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine

C12H20ClN3O — CID 62086374

IUPAC4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
SMILESCOCCN(C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C12H20ClN3O/c1-9(2)12-14-8-11(10(7-13)15-12)16(3)5-6-17-4/h8-9H,5-7H2,1-4H3
InChIKeyNFBWLUVZQBEFAW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.42
Rot. Bonds6

About 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine (PubChem CID 62086374) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
PubChem CID62086374
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
SMILESCOCCN(C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C12H20ClN3O/c1-9(2)12-14-8-11(10(7-13)15-12)16(3)5-6-17-4/h8-9H,5-7H2,1-4H3
InChIKeyNFBWLUVZQBEFAW-UHFFFAOYSA-N
XLogP2.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.42
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-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine (CID 62086374) is 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine is COCCN(C)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is NFBWLUVZQBEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)12-14-8-11(10(7-13)15-12)16(3)5-6-17-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 257.76 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 62086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).