5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine

C13H22BrN5 — CID 80766308

IUPAC5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(N2CCCN(C)CC2)n1
InChIInChI=1S/C13H22BrN5/c1-3-5-15-13-16-10-11(14)12(17-13)19-7-4-6-18(2)8-9-19/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyOKFIKJAAEBASQT-UHFFFAOYSA-N
MW328.26 g/mol
LogP2.20
Rot. Bonds4

About 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine

5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine (PubChem CID 80766308) has the molecular formula C13H22BrN5 and a molecular weight of 328.26 g/mol. Its IUPAC name is 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine
PubChem CID80766308
Molecular FormulaC13H22BrN5
Molecular Weight328.26 g/mol
Exact Mass327.11
IUPAC Name5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(N2CCCN(C)CC2)n1
InChIInChI=1S/C13H22BrN5/c1-3-5-15-13-16-10-11(14)12(17-13)19-7-4-6-18(2)8-9-19/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyOKFIKJAAEBASQT-UHFFFAOYSA-N
XLogP2.20
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azocan-1-yl)-5-bromo-N-propylpyrimidin-2-amine
CID 80764338
5-bromo-4-(4-ethylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 80761980
5-bromo-N-ethyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 80767151
1-[5-bromo-2-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674599
5-bromo-4-(3,3-dimethylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80855237
5-bromo-N-propyl-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-amine
CID 80810345
5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 80766486
5-bromo-4-(3,5-dimethylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80767611
1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80830813
N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride
CID 66903553
5-methyl-4-piperidin-1-yl-N-propylpyrimidin-2-amine
CID 80764571
5-bromo-4-N-(1-methylpiperidin-4-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80780154

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine (CID 80766308) is 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine is CCCNc1ncc(Br)c(N2CCCN(C)CC2)n1.
What is the InChIKey of 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine?
The InChIKey is OKFIKJAAEBASQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5/c1-3-5-15-13-16-10-11(14)12(17-13)19-7-4-6-18(2)8-9-19/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine?
5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine has a molecular weight of 328.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80766308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).