4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide

C13H20BrN5O — CID 2802473

IUPAC4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H20BrN5O/c1-2-3-4-15-13(20)19-7-5-18(6-8-19)12-16-9-11(14)10-17-12/h9-10H,2-8H2,1H3,(H,15,20)
InChIKeyWYSULSQYECTDBC-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.87
Rot. Bonds4

About 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide

4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide (PubChem CID 2802473) has the molecular formula C13H20BrN5O and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide
PubChem CID2802473
Molecular FormulaC13H20BrN5O
Molecular Weight342.24 g/mol
Exact Mass341.09
IUPAC Name4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H20BrN5O/c1-2-3-4-15-13(20)19-7-5-18(6-8-19)12-16-9-11(14)10-17-12/h9-10H,2-8H2,1H3,(H,15,20)
InChIKeyWYSULSQYECTDBC-UHFFFAOYSA-N
XLogP1.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide (CID 2802473) is 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide?
The InChIKey is WYSULSQYECTDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O/c1-2-3-4-15-13(20)19-7-5-18(6-8-19)12-16-9-11(14)10-17-12/h9-10H,2-8H2,1H3,(H,15,20).
What are the key properties of 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide?
4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide has a molecular weight of 342.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)-N-butylpiperazine-1-carboxamide is sourced from PubChem (CID 2802473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).