tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid

C18H20ClN5O2 — CID 146591490

IUPACtert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CC(Nc1ncc(C#N)cn1)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H20ClN5O2/c1-18(2,3)24(17(25)26)11-15(13-4-6-14(19)7-5-13)23-16-21-9-12(8-20)10-22-16/h4-7,9-10,15H,11H2,1-3H3,(H,25,26)(H,21,22,23)
InChIKeyDUGVYHLAXTXFFO-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid

tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid (PubChem CID 146591490) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid
PubChem CID146591490
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Nametert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CC(Nc1ncc(C#N)cn1)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H20ClN5O2/c1-18(2,3)24(17(25)26)11-15(13-4-6-14(19)7-5-13)23-16-21-9-12(8-20)10-22-16/h4-7,9-10,15H,11H2,1-3H3,(H,25,26)(H,21,22,23)
InChIKeyDUGVYHLAXTXFFO-UHFFFAOYSA-N
XLogP3.93
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 135321132
tert-butyl-[2-[(5-cyano-2-pyridinyl)-ethylamino]ethyl]carbamic acid
CID 175931430
N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide
CID 135321281
2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 135321035
2-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpropanamide
CID 61265406
ethane;2-(ethylamino)pyrimidine-5-carbonitrile
CID 142425715
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
CID 46226290
2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
CID 135321199
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 174173203
N-(4-chlorophenyl)-5-cyanopyridine-2-carboxamide
CID 63716705

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid (CID 146591490) is tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid is CC(C)(C)N(CC(Nc1ncc(C#N)cn1)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid?
The InChIKey is DUGVYHLAXTXFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-18(2,3)24(17(25)26)11-15(13-4-6-14(19)7-5-13)23-16-21-9-12(8-20)10-22-16/h4-7,9-10,15H,11H2,1-3H3,(H,25,26)(H,21,22,23).
What are the key properties of tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid?
tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid has a molecular weight of 373.84 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(4-chlorophenyl)-2-[(5-cyanopyrimidin-2-yl)amino]ethyl]carbamic acid is sourced from PubChem (CID 146591490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).