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

C23H23N5O3 — CID 135515087

IUPACmethyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C23H23N5O3/c1-13-5-10-18(14(2)11-13)27-21(29)19-15(3)26-23-24-12-25-28(23)20(19)16-6-8-17(9-7-16)22(30)31-4/h5-12,20H,1-4H3,(H,27,29)(H,24,25,26)
InChIKeyVGQDVELLOMXVFC-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.61
Rot. Bonds4

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

methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135515087) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID135515087
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Namemethyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C23H23N5O3/c1-13-5-10-18(14(2)11-13)27-21(29)19-15(3)26-23-24-12-25-28(23)20(19)16-6-8-17(9-7-16)22(30)31-4/h5-12,20H,1-4H3,(H,27,29)(H,24,25,26)
InChIKeyVGQDVELLOMXVFC-UHFFFAOYSA-N
XLogP3.61
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate
CID 4305270
Methyl 4-(6-acetyl-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
CID 3301487
Ethyl 4-[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-amido]benzoate
CID 135515076
methyl 3-({[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate
CID 4651958
4-{2-(Benzylsulfanyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoic acid
CID 135416469
Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 666873
Methyl 2-{[({1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-YL}amino)carbonyl]amino}benzoate
CID 1298119
4-[5-Methyl-6-(phenylcarbamoyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135410507
4-(2-(Ethylthio)-5-methyl-6-(o-tolylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135437017
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
N-(2,4-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3640641
N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157693

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135515087) is methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1.
What is the InChIKey of methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is VGQDVELLOMXVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13-5-10-18(14(2)11-13)27-21(29)19-15(3)26-23-24-12-25-28(23)20(19)16-6-8-17(9-7-16)22(30)31-4/h5-12,20H,1-4H3,(H,27,29)(H,24,25,26).
What are the key properties of methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 417.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135515087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).