5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one

C12H20BrN3O — CID 136701824

IUPAC5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CC)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H20BrN3O/c1-3-5-6-9(4-2)7-14-11-10(13)12(17)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeySUURADWGNMBJCR-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.16
Rot. Bonds7

About 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one

5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one (PubChem CID 136701824) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
PubChem CID136701824
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CC)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H20BrN3O/c1-3-5-6-9(4-2)7-14-11-10(13)12(17)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeySUURADWGNMBJCR-UHFFFAOYSA-N
XLogP3.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-amino-1-cyclopentylethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136672020
5-bromo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701816
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701823
4-[2-(2-aminoethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704110
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
5-bromo-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-bromo-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716229
5-bromo-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723586
5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750468
4-(6-aminohexylamino)-5-bromo-1H-pyrimidin-6-one
CID 136755775
4-[(1-amino-3-methylpentan-3-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136757203

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one (CID 136701824) is 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one is CCCCC(CC)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
The InChIKey is SUURADWGNMBJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-3-5-6-9(4-2)7-14-11-10(13)12(17)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one has a molecular weight of 302.22 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136701824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).