ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H25Cl2N5O3 — CID 24762528

IUPACethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cc(Cl)c(N4CCOCC4)c(Cl)c3)n2)c1C
InChIInChI=1S/C23H25Cl2N5O3/c1-4-33-22(31)20-13(2)19(14(3)27-20)18-5-6-26-23(29-18)28-15-11-16(24)21(17(25)12-15)30-7-9-32-10-8-30/h5-6,11-12,27H,4,7-10H2,1-3H3,(H,26,28,29)
InChIKeyMNDMZRZTDDIEPY-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 24762528) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID24762528
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Nameethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cc(Cl)c(N4CCOCC4)c(Cl)c3)n2)c1C
InChIInChI=1S/C23H25Cl2N5O3/c1-4-33-22(31)20-13(2)19(14(3)27-20)18-5-6-26-23(29-18)28-15-11-16(24)21(17(25)12-15)30-7-9-32-10-8-30/h5-6,11-12,27H,4,7-10H2,1-3H3,(H,26,28,29)
InChIKeyMNDMZRZTDDIEPY-UHFFFAOYSA-N
XLogP5.15
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate 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

ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762781
tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
CID 24762454
N-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 112886522
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 159214294
[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 59837980
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
ethyl 4-morpholin-4-yl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 70596773
4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 10476390
tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 158412377
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 24762528) is ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cc(Cl)c(N4CCOCC4)c(Cl)c3)n2)c1C.
What is the InChIKey of ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MNDMZRZTDDIEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-4-33-22(31)20-13(2)19(14(3)27-20)18-5-6-26-23(29-18)28-15-11-16(24)21(17(25)12-15)30-7-9-32-10-8-30/h5-6,11-12,27H,4,7-10H2,1-3H3,(H,26,28,29).
What are the key properties of ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 490.39 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 24762528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).