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

C25H30ClN5O4 — CID 87120409

IUPACbutyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)C2CC2)CC1
InChIInChI=1S/C25H30ClN5O4/c1-2-3-15-35-25(34)31-13-11-30(12-14-31)24(33)21(17-9-10-17)29-23(32)19-16-20(26)28-22(27-19)18-7-5-4-6-8-18/h4-8,16-17,21H,2-3,9-15H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyGKJLVTHYLSCSJR-NRFANRHFSA-N
MW500.00 g/mol
LogP3.39
Rot. Bonds8

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

butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate (PubChem CID 87120409) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate
PubChem CID87120409
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Namebutyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)C2CC2)CC1
InChIInChI=1S/C25H30ClN5O4/c1-2-3-15-35-25(34)31-13-11-30(12-14-31)24(33)21(17-9-10-17)29-23(32)19-16-20(26)28-22(27-19)18-7-5-4-6-8-18/h4-8,16-17,21H,2-3,9-15H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyGKJLVTHYLSCSJR-NRFANRHFSA-N
XLogP3.39
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]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-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 87120301
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 87120265
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
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-[(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
butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
CID 141235632
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 42630489
butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
CID 141235651

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate (CID 87120409) is butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(Cl)nc(-c3ccccc3)n2)C2CC2)CC1.
What is the InChIKey of butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate?
The InChIKey is GKJLVTHYLSCSJR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-2-3-15-35-25(34)31-13-11-30(12-14-31)24(33)21(17-9-10-17)29-23(32)19-16-20(26)28-22(27-19)18-7-5-4-6-8-18/h4-8,16-17,21H,2-3,9-15H2,1H3,(H,29,32)/t21-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-2-cyclopropylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 87120409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).