3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate

C19H20N6O7 — CID 158137720

IUPAC3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
SMILESCOC(=O)c1cc(C(=O)O)nc2c(C(N)=O)nnn12.COC(=O)c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C10H13NO2.C9H7N5O5/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-19-9(18)4-2-3(8(16)17)11-7-5(6(10)15)12-13-14(4)7/h3-7H,11H2,1-2H3;2H,1H3,(H2,10,15)(H,16,17)/t7-;/m1./s1
InChIKeyFTOBUEFRJOFPLX-OGFXRTJISA-N
MW444.40 g/mol
LogP0.20
Rot. Bonds5

About 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate

3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate (PubChem CID 158137720) has the molecular formula C19H20N6O7 and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate.

Molecular Properties

Compound Name3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
PubChem CID158137720
Molecular FormulaC19H20N6O7
Molecular Weight444.40 g/mol
Exact Mass444.14
IUPAC Name3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
SMILESCOC(=O)c1cc(C(=O)O)nc2c(C(N)=O)nnn12.COC(=O)c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C10H13NO2.C9H7N5O5/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-19-9(18)4-2-3(8(16)17)11-7-5(6(10)15)12-13-14(4)7/h3-7H,11H2,1-2H3;2H,1H3,(H2,10,15)(H,16,17)/t7-;/m1./s1
InChIKeyFTOBUEFRJOFPLX-OGFXRTJISA-N
XLogP0.20
TPSA202.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 159593605
methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
CID 157323534
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 136626441
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 158600111
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride
CID 158207444
2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
methyl 5-(1-aminoethyl)pyridine-2-carboxylate;hydrochloride
CID 175154061
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
7-methoxycarbonyl-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143346586

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate?
The IUPAC name of 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate (CID 158137720) is 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate.
What is the SMILES notation for 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate?
The canonical SMILES for 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate is COC(=O)c1cc(C(=O)O)nc2c(C(N)=O)nnn12.COC(=O)c1ccc([C@@H](C)N)cc1.
What is the InChIKey of 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate?
The InChIKey is FTOBUEFRJOFPLX-OGFXRTJISA-N. The full InChI is InChI=1S/C10H13NO2.C9H7N5O5/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-19-9(18)4-2-3(8(16)17)11-7-5(6(10)15)12-13-14(4)7/h3-7H,11H2,1-2H3;2H,1H3,(H2,10,15)(H,16,17)/t7-;/m1./s1.
What are the key properties of 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate?
3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate has a molecular weight of 444.40 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate is sourced from PubChem (CID 158137720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).