methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

C27H28N4O3 — CID 134407235

IUPACmethyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(CO)cn2)c1-c1ccc(C)cc1
InChIInChI=1S/C27H28N4O3/c1-16-5-7-20(8-6-16)24-21(12-23(33)34-4)18(3)25-26-22(24)11-17(2)30(26)9-10-31(25)27-28-13-19(15-32)14-29-27/h5-8,11,13-14,32H,9-10,12,15H2,1-4H3
InChIKeySDJIVKNLLXFFGT-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.38
Rot. Bonds5

About methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (PubChem CID 134407235) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
PubChem CID134407235
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namemethyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(CO)cn2)c1-c1ccc(C)cc1
InChIInChI=1S/C27H28N4O3/c1-16-5-7-20(8-6-16)24-21(12-23(33)34-4)18(3)25-26-22(24)11-17(2)30(26)9-10-31(25)27-28-13-19(15-32)14-29-27/h5-8,11,13-14,32H,9-10,12,15H2,1-4H3
InChIKeySDJIVKNLLXFFGT-UHFFFAOYSA-N
XLogP4.38
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The IUPAC name of methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (CID 134407235) is methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.
What is the SMILES notation for methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The canonical SMILES for methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(CO)cn2)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The InChIKey is SDJIVKNLLXFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16-5-7-20(8-6-16)24-21(12-23(33)34-4)18(3)25-26-22(24)11-17(2)30(26)9-10-31(25)27-28-13-19(15-32)14-29-27/h5-8,11,13-14,32H,9-10,12,15H2,1-4H3.
What are the key properties of methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate has a molecular weight of 456.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is sourced from PubChem (CID 134407235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).