methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate

C29H34N6O3 — CID 158477800

IUPACmethyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1Cc1ccc(Cc2c(C)nc(N)nc2NCc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C29H34N6O3/c1-17-9-18(2)24(19(3)10-17)13-32-27-23(20(4)33-29(30)34-27)12-22-8-7-21(11-26(22)37-5)15-35-16-31-14-25(35)28(36)38-6/h7-11,14,16H,12-13,15H2,1-6H3,(H3,30,32,33,34)
InChIKeyHHDMHFYWUBDYGJ-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.54
Rot. Bonds9

About methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate

methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate (PubChem CID 158477800) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate
PubChem CID158477800
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Namemethyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1Cc1ccc(Cc2c(C)nc(N)nc2NCc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C29H34N6O3/c1-17-9-18(2)24(19(3)10-17)13-32-27-23(20(4)33-29(30)34-27)12-22-8-7-21(11-26(22)37-5)15-35-16-31-14-25(35)28(36)38-6/h7-11,14,16H,12-13,15H2,1-6H3,(H3,30,32,33,34)
InChIKeyHHDMHFYWUBDYGJ-UHFFFAOYSA-N
XLogP4.54
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate (CID 158477800) is methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate is COC(=O)c1cncn1Cc1ccc(Cc2c(C)nc(N)nc2NCc2c(C)cc(C)cc2C)c(OC)c1.
What is the InChIKey of methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate?
The InChIKey is HHDMHFYWUBDYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-17-9-18(2)24(19(3)10-17)13-32-27-23(20(4)33-29(30)34-27)12-22-8-7-21(11-26(22)37-5)15-35-16-31-14-25(35)28(36)38-6/h7-11,14,16H,12-13,15H2,1-6H3,(H3,30,32,33,34).
What are the key properties of methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate?
methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 158477800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).