5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine

C12H21BrN4O — CID 81068013

IUPAC5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(N(C)CCOCC)n1
InChIInChI=1S/C12H21BrN4O/c1-4-6-14-12-15-9-10(13)11(16-12)17(3)7-8-18-5-2/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyDQBAMEOZIZOIRT-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.53
Rot. Bonds8

About 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 81068013) has the molecular formula C12H21BrN4O and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
PubChem CID81068013
Molecular FormulaC12H21BrN4O
Molecular Weight317.23 g/mol
Exact Mass316.09
IUPAC Name5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(N(C)CCOCC)n1
InChIInChI=1S/C12H21BrN4O/c1-4-6-14-12-15-9-10(13)11(16-12)17(3)7-8-18-5-2/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyDQBAMEOZIZOIRT-UHFFFAOYSA-N
XLogP2.53
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80852163
5-chloro-4-N-(2-ethoxyethyl)-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 81067674
5-bromo-4-N-(cyclobutylmethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80825500
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide
CID 80805220
5-bromo-2-N,4-N-dimethyl-4-N-propylpyrimidine-2,4-diamine
CID 80776307
5-bromo-2-hydrazinyl-N-methyl-N-propylpyrimidin-4-amine
CID 80895372
5-bromo-4-N-methyl-2-N-propyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80788051
5-bromo-4-propoxy-N-propylpyrimidin-2-amine
CID 80865318
5-bromo-4-N-[(5-chlorothiophen-2-yl)methyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80799004
4-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80818030
4-N-(2-ethoxyethyl)-4-N,5-dimethyl-6-N-propylpyrimidine-4,6-diamine
CID 81068418
5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
CID 80810000

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (CID 81068013) is 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(N(C)CCOCC)n1.
What is the InChIKey of 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is DQBAMEOZIZOIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4O/c1-4-6-14-12-15-9-10(13)11(16-12)17(3)7-8-18-5-2/h9H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 317.23 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 81068013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).