2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one

C14H16BrN3O2 — CID 79440515

IUPAC2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(N)Cc1nc(O)c(-c2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C14H16BrN3O2/c1-2-10(16)7-11-17-13(19)12(14(20)18-11)8-4-3-5-9(15)6-8/h3-6,10H,2,7,16H2,1H3,(H2,17,18,19,20)
InChIKeyRRPDFKODEVTACF-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.18
Rot. Bonds4

About 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one

2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 79440515) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID79440515
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(N)Cc1nc(O)c(-c2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C14H16BrN3O2/c1-2-10(16)7-11-17-13(19)12(14(20)18-11)8-4-3-5-9(15)6-8/h3-6,10H,2,7,16H2,1H3,(H2,17,18,19,20)
InChIKeyRRPDFKODEVTACF-UHFFFAOYSA-N
XLogP2.18
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one (CID 79440515) is 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one is CCC(N)Cc1nc(O)c(-c2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is RRPDFKODEVTACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-10(16)7-11-17-13(19)12(14(20)18-11)8-4-3-5-9(15)6-8/h3-6,10H,2,7,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one?
2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 338.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-5-(3-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 79440515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).