2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide

C12H17BrClN3O2 — CID 114583657

IUPAC2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H17BrClN3O2/c1-4-8(5-2)16-11(18)7(3)17-6-15-10(14)9(13)12(17)19/h6-8H,4-5H2,1-3H3,(H,16,18)
InChIKeyFRSVLJMTRLGCQY-UHFFFAOYSA-N
MW350.64 g/mol
LogP2.53
Rot. Bonds5

About 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide

2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide (PubChem CID 114583657) has the molecular formula C12H17BrClN3O2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide
PubChem CID114583657
Molecular FormulaC12H17BrClN3O2
Molecular Weight350.64 g/mol
Exact Mass349.02
IUPAC Name2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H17BrClN3O2/c1-4-8(5-2)16-11(18)7(3)17-6-15-10(14)9(13)12(17)19/h6-8H,4-5H2,1-3H3,(H,16,18)
InChIKeyFRSVLJMTRLGCQY-UHFFFAOYSA-N
XLogP2.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide?
The IUPAC name of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide (CID 114583657) is 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)n1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide?
The InChIKey is FRSVLJMTRLGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2/c1-4-8(5-2)16-11(18)7(3)17-6-15-10(14)9(13)12(17)19/h6-8H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide?
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide has a molecular weight of 350.64 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylpropanamide is sourced from PubChem (CID 114583657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).