butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate

C25H32ClN5O4 — CID 87120301

IUPACbutyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)C(C)C)CC1
InChIInChI=1S/C25H32ClN5O4/c1-4-5-15-35-25(34)31-13-11-30(12-14-31)24(33)21(17(2)3)29-23(32)19-16-20(26)28-22(27-19)18-9-7-6-8-10-18/h6-10,16-17,21H,4-5,11-15H2,1-3H3,(H,29,32)
InChIKeyPRKKPMGILUMYIR-UHFFFAOYSA-N
MW502.02 g/mol
LogP3.63
Rot. Bonds8

About butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate

butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 87120301) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
PubChem CID87120301
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Namebutyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)C(C)C)CC1
InChIInChI=1S/C25H32ClN5O4/c1-4-5-15-35-25(34)31-13-11-30(12-14-31)24(33)21(17(2)3)29-23(32)19-16-20(26)28-22(27-19)18-9-7-6-8-10-18/h6-10,16-17,21H,4-5,11-15H2,1-3H3,(H,29,32)
InChIKeyPRKKPMGILUMYIR-UHFFFAOYSA-N
XLogP3.63
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87120328
butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate
CID 87120409
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 87120265
3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66713027
butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
CID 141235632
butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
CID 87473496
3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66713030
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-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
CID 141235607
butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate
CID 141235640
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 42630489

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate (CID 87120301) is butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)C(C)C)CC1.
What is the InChIKey of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The InChIKey is PRKKPMGILUMYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-4-5-15-35-25(34)31-13-11-30(12-14-31)24(33)21(17(2)3)29-23(32)19-16-20(26)28-22(27-19)18-9-7-6-8-10-18/h6-10,16-17,21H,4-5,11-15H2,1-3H3,(H,29,32).
What are the key properties of butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 502.02 g/mol, XLogP of 3.63, 8 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]-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87120301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).