1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione

C17H22BrN3O2 — CID 135219931

IUPAC1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
SMILESC[C@@H](NCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1Br
InChIInChI=1S/C17H22BrN3O2/c1-13(14-7-3-4-8-15(14)18)19-10-5-2-6-11-21-12-9-16(22)20-17(21)23/h3-4,7-9,12-13,19H,2,5-6,10-11H2,1H3,(H,20,22,23)/t13-/m1/s1
InChIKeyPODZVNGCOKITJJ-CYBMUJFWSA-N
MW380.29 g/mol
LogP2.82
Rot. Bonds8

About 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione

1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione (PubChem CID 135219931) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
PubChem CID135219931
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
SMILESC[C@@H](NCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1Br
InChIInChI=1S/C17H22BrN3O2/c1-13(14-7-3-4-8-15(14)18)19-10-5-2-6-11-21-12-9-16(22)20-17(21)23/h3-4,7-9,12-13,19H,2,5-6,10-11H2,1H3,(H,20,22,23)/t13-/m1/s1
InChIKeyPODZVNGCOKITJJ-CYBMUJFWSA-N
XLogP2.82
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione (CID 135219931) is 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione is C[C@@H](NCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1Br.
What is the InChIKey of 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione?
The InChIKey is PODZVNGCOKITJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-13(14-7-3-4-8-15(14)18)19-10-5-2-6-11-21-12-9-16(22)20-17(21)23/h3-4,7-9,12-13,19H,2,5-6,10-11H2,1H3,(H,20,22,23)/t13-/m1/s1.
What are the key properties of 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione?
1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione has a molecular weight of 380.29 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135219931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).