butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C20H23FN4O3 — CID 163282231

IUPACbutyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C20H23FN4O3/c1-2-3-12-28-20(27)25-10-8-24(9-11-25)19-22-13-16(14-23-19)18(26)15-4-6-17(21)7-5-15/h4-7,13-14H,2-3,8-12H2,1H3
InChIKeyZMUBMPZYZSRKHD-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.91
Rot. Bonds6

About butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 163282231) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID163282231
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Namebutyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C20H23FN4O3/c1-2-3-12-28-20(27)25-10-8-24(9-11-25)19-22-13-16(14-23-19)18(26)15-4-6-17(21)7-5-15/h4-7,13-14H,2-3,8-12H2,1H3
InChIKeyZMUBMPZYZSRKHD-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
1-(4-Fluorophenyl)-4-(4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl)butan-1-one
CID 131695
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 3235276
4-[4-(5-Bromo-pyrimidin-2-yl)-piperazin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one
CID 10001423
1-(4-Fluoro-phenyl)-3-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-propan-1-one
CID 10042372
1-(4-Fluoro-phenyl)-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butan-1-one
CID 10065083
4-[4-(5-Chloro-pyrimidin-2-yl)-piperazin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one
CID 10316614
Phenyl-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812699
(4-Fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 897797

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 163282231) is butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZMUBMPZYZSRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-2-3-12-28-20(27)25-10-8-24(9-11-25)19-22-13-16(14-23-19)18(26)15-4-6-17(21)7-5-15/h4-7,13-14H,2-3,8-12H2,1H3.
What are the key properties of butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163282231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).