dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate

C17H16ClCs2N3O5 — CID 162143477

IUPACdicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate
SMILESCCOC(=O)c1ccc(Nc2nc(Cl)nc3c2CCC3)cc1.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C16H16ClN3O2.CH2O3.2Cs/c1-2-22-15(21)10-6-8-11(9-7-10)18-14-12-4-3-5-13(12)19-16(17)20-14;2-1(3)4;;/h6-9H,2-5H2,1H3,(H,18,19,20);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyZKFWZDRHIPEYGZ-UHFFFAOYSA-L
MW643.59 g/mol
LogP-4.90
Rot. Bonds4

About dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate

dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate (PubChem CID 162143477) has the molecular formula C17H16ClCs2N3O5 and a molecular weight of 643.59 g/mol. Its IUPAC name is dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate.

Molecular Properties

Compound Namedicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate
PubChem CID162143477
Molecular FormulaC17H16ClCs2N3O5
Molecular Weight643.59 g/mol
Exact Mass642.89
IUPAC Namedicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate
SMILESCCOC(=O)c1ccc(Nc2nc(Cl)nc3c2CCC3)cc1.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C16H16ClN3O2.CH2O3.2Cs/c1-2-22-15(21)10-6-8-11(9-7-10)18-14-12-4-3-5-13(12)19-16(17)20-14;2-1(3)4;;/h6-9H,2-5H2,1H3,(H,18,19,20);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyZKFWZDRHIPEYGZ-UHFFFAOYSA-L
XLogP-4.90
TPSA127.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.59
LogP ≤ 5-4.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate with MolForge

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Related Compounds

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ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
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ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
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CID 155490441
ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
CID 118037309
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CID 22693003
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 82066170
ethyl 4-chloro-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 167560539
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate?
The IUPAC name of dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate (CID 162143477) is dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate.
What is the SMILES notation for dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate?
The canonical SMILES for dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate is CCOC(=O)c1ccc(Nc2nc(Cl)nc3c2CCC3)cc1.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate?
The InChIKey is ZKFWZDRHIPEYGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H16ClN3O2.CH2O3.2Cs/c1-2-22-15(21)10-6-8-11(9-7-10)18-14-12-4-3-5-13(12)19-16(17)20-14;2-1(3)4;;/h6-9H,2-5H2,1H3,(H,18,19,20);(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate?
dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate has a molecular weight of 643.59 g/mol, XLogP of -4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate is sourced from PubChem (CID 162143477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).