methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate

C24H26N6O3S — CID 137090967

IUPACmethyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3n(n2)C(c2ccc(N(C)C)cc2)C(C(N)=O)=C(C)N3)cc1
InChIInChI=1S/C24H26N6O3S/c1-14-19(21(25)31)20(16-9-11-18(12-10-16)29(2)3)30-23(26-14)27-24(28-30)34-13-15-5-7-17(8-6-15)22(32)33-4/h5-12,20H,13H2,1-4H3,(H2,25,31)(H,26,27,28)
InChIKeyIHZLEMLWSIUWDG-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.20
Rot. Bonds7

About methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 137090967) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID137090967
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Namemethyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3n(n2)C(c2ccc(N(C)C)cc2)C(C(N)=O)=C(C)N3)cc1
InChIInChI=1S/C24H26N6O3S/c1-14-19(21(25)31)20(16-9-11-18(12-10-16)29(2)3)30-23(26-14)27-24(28-30)34-13-15-5-7-17(8-6-15)22(32)33-4/h5-12,20H,13H2,1-4H3,(H2,25,31)(H,26,27,28)
InChIKeyIHZLEMLWSIUWDG-UHFFFAOYSA-N
XLogP3.20
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 137090967) is methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3n(n2)C(c2ccc(N(C)C)cc2)C(C(N)=O)=C(C)N3)cc1.
What is the InChIKey of methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IHZLEMLWSIUWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-14-19(21(25)31)20(16-9-11-18(12-10-16)29(2)3)30-23(26-14)27-24(28-30)34-13-15-5-7-17(8-6-15)22(32)33-4/h5-12,20H,13H2,1-4H3,(H2,25,31)(H,26,27,28).
What are the key properties of methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 478.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 137090967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).