5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine

C13H22BrN5O — CID 80776953

IUPAC5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCCN2CCOCC2)n1
InChIInChI=1S/C13H22BrN5O/c1-2-3-16-13-17-10-11(14)12(18-13)15-4-5-19-6-8-20-9-7-19/h10H,2-9H2,1H3,(H2,15,16,17,18)
InChIKeyXNVAVBNMVURVLN-UHFFFAOYSA-N
MW344.26 g/mol
LogP1.81
Rot. Bonds7

About 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80776953) has the molecular formula C13H22BrN5O and a molecular weight of 344.26 g/mol. Its IUPAC name is 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80776953
Molecular FormulaC13H22BrN5O
Molecular Weight344.26 g/mol
Exact Mass343.10
IUPAC Name5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCCN2CCOCC2)n1
InChIInChI=1S/C13H22BrN5O/c1-2-3-16-13-17-10-11(14)12(18-13)15-4-5-19-6-8-20-9-7-19/h10H,2-9H2,1H3,(H2,15,16,17,18)
InChIKeyXNVAVBNMVURVLN-UHFFFAOYSA-N
XLogP1.81
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80776953) is 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(NCCN2CCOCC2)n1.
What is the InChIKey of 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is XNVAVBNMVURVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O/c1-2-3-16-13-17-10-11(14)12(18-13)15-4-5-19-6-8-20-9-7-19/h10H,2-9H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 344.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80776953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).