1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone

C12H15BrN4O3 — CID 99801807

IUPAC1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ncncc2Br)CC1
InChIInChI=1S/C12H15BrN4O3/c1-20-7-10(18)16-2-4-17(5-3-16)12(19)11-9(13)6-14-8-15-11/h6,8H,2-5,7H2,1H3
InChIKeyDUKUHTFOJUYQNO-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.17
Rot. Bonds3

About 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 99801807) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID99801807
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ncncc2Br)CC1
InChIInChI=1S/C12H15BrN4O3/c1-20-7-10(18)16-2-4-17(5-3-16)12(19)11-9(13)6-14-8-15-11/h6,8H,2-5,7H2,1H3
InChIKeyDUKUHTFOJUYQNO-UHFFFAOYSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone (CID 99801807) is 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)c2ncncc2Br)CC1.
What is the InChIKey of 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is DUKUHTFOJUYQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c1-20-7-10(18)16-2-4-17(5-3-16)12(19)11-9(13)6-14-8-15-11/h6,8H,2-5,7H2,1H3.
What are the key properties of 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 343.18 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 99801807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).