N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride

C12H22BrCl2N5 — CID 66903553

IUPACN'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNc1ncc(Br)c(N2CCCCCC2)n1
InChIInChI=1S/C12H20BrN5.2ClH/c13-10-9-16-12(15-6-5-14)17-11(10)18-7-3-1-2-4-8-18;;/h9H,1-8,14H2,(H,15,16,17);2*1H
InChIKeyIDDDVMRXPBPPAX-UHFFFAOYSA-N
MW387.15 g/mol
LogP2.83
Rot. Bonds4

About N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride

N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride (PubChem CID 66903553) has the molecular formula C12H22BrCl2N5 and a molecular weight of 387.15 g/mol. Its IUPAC name is N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride
PubChem CID66903553
Molecular FormulaC12H22BrCl2N5
Molecular Weight387.15 g/mol
Exact Mass385.04
IUPAC NameN'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNc1ncc(Br)c(N2CCCCCC2)n1
InChIInChI=1S/C12H20BrN5.2ClH/c13-10-9-16-12(15-6-5-14)17-11(10)18-7-3-1-2-4-8-18;;/h9H,1-8,14H2,(H,15,16,17);2*1H
InChIKeyIDDDVMRXPBPPAX-UHFFFAOYSA-N
XLogP2.83
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride (CID 66903553) is N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNc1ncc(Br)c(N2CCCCCC2)n1.
What is the InChIKey of N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is IDDDVMRXPBPPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5.2ClH/c13-10-9-16-12(15-6-5-14)17-11(10)18-7-3-1-2-4-8-18;;/h9H,1-8,14H2,(H,15,16,17);2*1H.
What are the key properties of N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride?
N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 387.15 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(azepan-1-yl)-5-bromopyrimidin-2-yl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 66903553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).