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

C24H29N5O4 — CID 24762781

IUPACethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)c1C
InChIInChI=1S/C24H29N5O4/c1-5-33-23(30)22-15(2)21(16(3)26-22)18-8-9-25-24(28-18)27-17-6-7-19(20(14-17)31-4)29-10-12-32-13-11-29/h6-9,14,26H,5,10-13H2,1-4H3,(H,25,27,28)
InChIKeyGHSDGOIXKICADR-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.85
Rot. Bonds7

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

ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 24762781) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID24762781
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nameethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)c1C
InChIInChI=1S/C24H29N5O4/c1-5-33-23(30)22-15(2)21(16(3)26-22)18-8-9-25-24(28-18)27-17-6-7-19(20(14-17)31-4)29-10-12-32-13-11-29/h6-9,14,26H,5,10-13H2,1-4H3,(H,25,27,28)
InChIKeyGHSDGOIXKICADR-UHFFFAOYSA-N
XLogP3.85
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 87649783
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
CID 24762454
tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466
[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300640
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976353
methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 151544621
5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 86656298
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 18580234
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 24762781) is ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)c1C.
What is the InChIKey of ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GHSDGOIXKICADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-5-33-23(30)22-15(2)21(16(3)26-22)18-8-9-25-24(28-18)27-17-6-7-19(20(14-17)31-4)29-10-12-32-13-11-29/h6-9,14,26H,5,10-13H2,1-4H3,(H,25,27,28).
What are the key properties of ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 24762781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).