methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate

C23H21ClN6O3 — CID 59278681

IUPACmethyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)cc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIInChI=1S/C23H21ClN6O3/c1-14-12-30(13-25-14)18-9-8-17(11-19(18)32-2)26-23-28-20(27-21(29-23)22(31)33-3)10-15-4-6-16(24)7-5-15/h4-9,11-13H,10H2,1-3H3,(H,26,27,28,29)
InChIKeyRCIQXERTSNEKTC-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.15
Rot. Bonds7

About methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate

methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate (PubChem CID 59278681) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
PubChem CID59278681
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Namemethyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)cc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIInChI=1S/C23H21ClN6O3/c1-14-12-30(13-25-14)18-9-8-17(11-19(18)32-2)26-23-28-20(27-21(29-23)22(31)33-3)10-15-4-6-16(24)7-5-15/h4-9,11-13H,10H2,1-3H3,(H,26,27,28,29)
InChIKeyRCIQXERTSNEKTC-UHFFFAOYSA-N
XLogP4.15
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
CID 70271568
methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
CID 46216604
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methylpyrimidine
CID 146993141
4-(4-chlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624674
5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270514
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
2-[8-(4-chlorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
CID 53340234
4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 59333801
6-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 178075717

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate (CID 59278681) is methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate is COC(=O)c1nc(Cc2ccc(Cl)cc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate?
The InChIKey is RCIQXERTSNEKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-14-12-30(13-25-14)18-9-8-17(11-19(18)32-2)26-23-28-20(27-21(29-23)22(31)33-3)10-15-4-6-16(24)7-5-15/h4-9,11-13H,10H2,1-3H3,(H,26,27,28,29).
What are the key properties of methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate?
methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate has a molecular weight of 464.91 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 59278681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).