4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one

C8H14BrN5O — CID 137008125

IUPAC4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCCN(CCN)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H14BrN5O/c9-6-7(12-5-13-8(6)15)14(3-1-10)4-2-11/h5H,1-4,10-11H2,(H,12,13,15)
InChIKeyJKVBNUHHZGLUMF-UHFFFAOYSA-N
MW276.14 g/mol
LogP-0.74
Rot. Bonds5

About 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one

4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 137008125) has the molecular formula C8H14BrN5O and a molecular weight of 276.14 g/mol. Its IUPAC name is 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID137008125
Molecular FormulaC8H14BrN5O
Molecular Weight276.14 g/mol
Exact Mass275.04
IUPAC Name4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCCN(CCN)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H14BrN5O/c9-6-7(12-5-13-8(6)15)14(3-1-10)4-2-11/h5H,1-4,10-11H2,(H,12,13,15)
InChIKeyJKVBNUHHZGLUMF-UHFFFAOYSA-N
XLogP-0.74
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
5-bromo-4-[2-(methylamino)ethyl-propylamino]-1H-pyrimidin-6-one
CID 137008107
4-[2-aminoethyl(ethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008333
4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972588
4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979290
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
CID 137007634
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 136972929
5-bromo-4-[3-methoxypropyl(methyl)amino]-1H-pyrimidin-6-one
CID 136957802
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
CID 136973374
5-bromo-4-[2-(tert-butylamino)ethyl-methylamino]-1H-pyrimidin-6-one
CID 136989726

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one (CID 137008125) is 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one is NCCN(CCN)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is JKVBNUHHZGLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN5O/c9-6-7(12-5-13-8(6)15)14(3-1-10)4-2-11/h5H,1-4,10-11H2,(H,12,13,15).
What are the key properties of 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one?
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 276.14 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 137008125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).