4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine

C11H19ClN4O — CID 64828548

IUPAC4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
SMILESCOCC(Cl)CN(C)c1ccnc(N(C)C)n1
InChIInChI=1S/C11H19ClN4O/c1-15(2)11-13-6-5-10(14-11)16(3)7-9(12)8-17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyUPKKIAQKHNDBDR-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.23
Rot. Bonds6

About 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine

4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine (PubChem CID 64828548) has the molecular formula C11H19ClN4O and a molecular weight of 258.75 g/mol. Its IUPAC name is 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
PubChem CID64828548
Molecular FormulaC11H19ClN4O
Molecular Weight258.75 g/mol
Exact Mass258.12
IUPAC Name4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
SMILESCOCC(Cl)CN(C)c1ccnc(N(C)C)n1
InChIInChI=1S/C11H19ClN4O/c1-15(2)11-13-6-5-10(14-11)16(3)7-9(12)8-17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyUPKKIAQKHNDBDR-UHFFFAOYSA-N
XLogP1.23
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine (CID 64828548) is 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine is COCC(Cl)CN(C)c1ccnc(N(C)C)n1.
What is the InChIKey of 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
The InChIKey is UPKKIAQKHNDBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O/c1-15(2)11-13-6-5-10(14-11)16(3)7-9(12)8-17-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine has a molecular weight of 258.75 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-3-methoxypropyl)-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 64828548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).