butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate

C22H26ClN5O4 — CID 87120265

IUPACbutyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(Cl)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H26ClN5O4/c1-2-3-13-32-22(31)28-11-9-27(10-12-28)19(29)15-24-21(30)17-14-18(23)26-20(25-17)16-7-5-4-6-8-16/h4-8,14H,2-3,9-13,15H2,1H3,(H,24,30)
InChIKeyPIMZMBPPMDRASX-UHFFFAOYSA-N
MW459.93 g/mol
LogP2.61
Rot. Bonds7

About butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 87120265) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID87120265
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Namebutyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(Cl)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H26ClN5O4/c1-2-3-13-32-22(31)28-11-9-27(10-12-28)19(29)15-24-21(30)17-14-18(23)26-20(25-17)16-7-5-4-6-8-16/h4-8,14H,2-3,9-13,15H2,1H3,(H,24,30)
InChIKeyPIMZMBPPMDRASX-UHFFFAOYSA-N
XLogP2.61
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87120328
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 87120301
butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate
CID 87120409
ethyl 4-[2-[(4,6-diphenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 46233357
butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 66855397
butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 66855044
butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
CID 141235607
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
CID 141235611
butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
CID 87473496
butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate
CID 141235640
[(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 123617386

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate (CID 87120265) is butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(Cl)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is PIMZMBPPMDRASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-2-3-13-32-22(31)28-11-9-27(10-12-28)19(29)15-24-21(30)17-14-18(23)26-20(25-17)16-7-5-4-6-8-16/h4-8,14H,2-3,9-13,15H2,1H3,(H,24,30).
What are the key properties of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate?
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 87120265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).