4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine

C13H22ClN3O — CID 55140111

IUPAC4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
SMILESCOCCCN(C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C13H22ClN3O/c1-10(2)13-15-9-12(11(8-14)16-13)17(3)6-5-7-18-4/h9-10H,5-8H2,1-4H3
InChIKeyNUICXUDOVROJKC-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.81
Rot. Bonds7

About 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine (PubChem CID 55140111) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
PubChem CID55140111
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
SMILESCOCCCN(C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C13H22ClN3O/c1-10(2)13-15-9-12(11(8-14)16-13)17(3)6-5-7-18-4/h9-10H,5-8H2,1-4H3
InChIKeyNUICXUDOVROJKC-UHFFFAOYSA-N
XLogP2.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine (CID 55140111) is 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine is COCCCN(C)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is NUICXUDOVROJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-10(2)13-15-9-12(11(8-14)16-13)17(3)6-5-7-18-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 271.79 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 55140111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).