5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine

C14H23BrN4O — CID 80852163

IUPAC5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(N(C)CCOCC2CC2)n1
InChIInChI=1S/C14H23BrN4O/c1-3-6-16-14-17-9-12(15)13(18-14)19(2)7-8-20-10-11-4-5-11/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)
InChIKeyVKFDQFXWNIHLIA-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.92
Rot. Bonds9

About 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80852163) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
PubChem CID80852163
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(N(C)CCOCC2CC2)n1
InChIInChI=1S/C14H23BrN4O/c1-3-6-16-14-17-9-12(15)13(18-14)19(2)7-8-20-10-11-4-5-11/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)
InChIKeyVKFDQFXWNIHLIA-UHFFFAOYSA-N
XLogP2.92
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.92
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-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 81068013
5-bromo-4-N-(cyclobutylmethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80825500
4-N-[2-(cyclopropylmethoxy)ethyl]-4-N,5-dimethyl-6-N-propylpyrimidine-4,6-diamine
CID 80851876
4-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80818030
6-chloro-2-N-[2-(cyclopropylmethoxy)ethyl]-2-N-methyl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80852697
5-bromo-4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80788308
5-bromo-4-(oxan-4-ylmethoxy)-N-propylpyrimidin-2-amine
CID 80880911
5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N,3-dimethylpyridin-2-amine
CID 112699079
5-bromo-4-N-[(4-methylcyclohexyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80828904
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide
CID 80805220
4-N-[2-(cyclopropylmethoxy)ethyl]-6-N-ethyl-4-N-methyl-5-propylpyrimidine-4,6-diamine
CID 80838133
5-bromo-2-N,4-N-dimethyl-4-N-propylpyrimidine-2,4-diamine
CID 80776307

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (CID 80852163) is 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(N(C)CCOCC2CC2)n1.
What is the InChIKey of 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is VKFDQFXWNIHLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-3-6-16-14-17-9-12(15)13(18-14)19(2)7-8-20-10-11-4-5-11/h9,11H,3-8,10H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-[2-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 343.27 g/mol, XLogP of 2.92, 9 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-(cyclopropylmethoxy)ethyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80852163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).