6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine

C13H22ClN3O — CID 63727826

IUPAC6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine
SMILESCc1nc(Cl)c(C)c(NCCOCCC(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-9(2)5-7-18-8-6-15-13-10(3)12(14)16-11(4)17-13/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyWDTBFNIMJVCLBM-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.22
Rot. Bonds7

About 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine

6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine (PubChem CID 63727826) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine
PubChem CID63727826
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine
SMILESCc1nc(Cl)c(C)c(NCCOCCC(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-9(2)5-7-18-8-6-15-13-10(3)12(14)16-11(4)17-13/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyWDTBFNIMJVCLBM-UHFFFAOYSA-N
XLogP3.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine (CID 63727826) is 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine is Cc1nc(Cl)c(C)c(NCCOCCC(C)C)n1.
What is the InChIKey of 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine?
The InChIKey is WDTBFNIMJVCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9(2)5-7-18-8-6-15-13-10(3)12(14)16-11(4)17-13/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine?
6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine has a molecular weight of 271.79 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,5-dimethyl-N-[2-(3-methylbutoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 63727826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).