methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate

C36H42N4O4 — CID 21046569

IUPACmethyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIInChI=1S/C36H42N4O4/c1-22-15-28-29(36(5,6)14-13-35(28,3)4)19-26(22)18-27-11-12-31(44-27)32(41)37-20-24-9-8-10-25(17-24)21-38-34-39-23(2)16-30(40-34)33(42)43-7/h8-12,15-17,19H,13-14,18,20-21H2,1-7H3,(H,37,41)(H,38,39,40)
InChIKeyVRLZQDJSICJBGK-UHFFFAOYSA-N
MW594.76 g/mol
LogP6.95
Rot. Bonds9

About methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate

methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate (PubChem CID 21046569) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate
PubChem CID21046569
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Namemethyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIInChI=1S/C36H42N4O4/c1-22-15-28-29(36(5,6)14-13-35(28,3)4)19-26(22)18-27-11-12-31(44-27)32(41)37-20-24-9-8-10-25(17-24)21-38-34-39-23(2)16-30(40-34)33(42)43-7/h8-12,15-17,19H,13-14,18,20-21H2,1-7H3,(H,37,41)(H,38,39,40)
InChIKeyVRLZQDJSICJBGK-UHFFFAOYSA-N
XLogP6.95
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate (CID 21046569) is methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1.
What is the InChIKey of methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate?
The InChIKey is VRLZQDJSICJBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-22-15-28-29(36(5,6)14-13-35(28,3)4)19-26(22)18-27-11-12-31(44-27)32(41)37-20-24-9-8-10-25(17-24)21-38-34-39-23(2)16-30(40-34)33(42)43-7/h8-12,15-17,19H,13-14,18,20-21H2,1-7H3,(H,37,41)(H,38,39,40).
What are the key properties of methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 21046569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).