ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate

C20H24Cl2N4O4 — CID 22142847

IUPACethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H24Cl2N4O4/c1-5-29-17(27)14-11-25-18(23-8-9-24-19(28)30-20(2,3)4)26-16(14)13-7-6-12(21)10-15(13)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,28)(H,23,25,26)
InChIKeyQTXRVEAVTLZGCX-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.56
Rot. Bonds7

About ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142847) has the molecular formula C20H24Cl2N4O4 and a molecular weight of 455.34 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142847
Molecular FormulaC20H24Cl2N4O4
Molecular Weight455.34 g/mol
Exact Mass454.12
IUPAC Nameethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H24Cl2N4O4/c1-5-29-17(27)14-11-25-18(23-8-9-24-19(28)30-20(2,3)4)26-16(14)13-7-6-12(21)10-15(13)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,28)(H,23,25,26)
InChIKeyQTXRVEAVTLZGCX-UHFFFAOYSA-N
XLogP4.56
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate
CID 171989260
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
CID 18469962
ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
[2-(2-aminoethylamino)-4-(2,4-dichlorophenyl)pyrimidin-5-yl]methanol
CID 22142936
tert-butyl N-[2-[(7,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278718
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
CID 167022503
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate (CID 22142847) is ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is QTXRVEAVTLZGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O4/c1-5-29-17(27)14-11-25-18(23-8-9-24-19(28)30-20(2,3)4)26-16(14)13-7-6-12(21)10-15(13)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,28)(H,23,25,26).
What are the key properties of ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 455.34 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).