8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate

C20H21N5O7 — CID 159593605

IUPAC8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
SMILESCOC(=O)c1cc(C(=O)O)nc2c(C(N)=O)ncn12.COC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C10H8N4O5.C10H13NO2/c1-19-10(18)5-2-4(9(16)17)13-8-6(7(11)15)12-3-14(5)8;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h2-3H,1H3,(H2,11,15)(H,16,17);3-7H,11H2,1-2H3/t;7-/m.0/s1
InChIKeyMKNWXSRMLMJQRD-ZLTKDMPESA-N
MW443.42 g/mol
LogP0.81
Rot. Bonds5

About 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate

8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate (PubChem CID 159593605) has the molecular formula C20H21N5O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate.

Molecular Properties

Compound Name8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
PubChem CID159593605
Molecular FormulaC20H21N5O7
Molecular Weight443.42 g/mol
Exact Mass443.14
IUPAC Name8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
SMILESCOC(=O)c1cc(C(=O)O)nc2c(C(N)=O)ncn12.COC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C10H8N4O5.C10H13NO2/c1-19-10(18)5-2-4(9(16)17)13-8-6(7(11)15)12-3-14(5)8;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h2-3H,1H3,(H2,11,15)(H,16,17);3-7H,11H2,1-2H3/t;7-/m.0/s1
InChIKeyMKNWXSRMLMJQRD-ZLTKDMPESA-N
XLogP0.81
TPSA189.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
CID 158137720
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
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
8-fluoro-2-methoxycarbonylimidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91517574
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 136626441
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-phenylimidazo[1,5-a]pyrimidine-4,8-dicarboxamide
CID 24631830
8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91477009
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91397983
methyl 3-[(8-carbamoyl-2-phenylimidazo[1,5-a]pyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 24631890

Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate?
The IUPAC name of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate (CID 159593605) is 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate.
What is the SMILES notation for 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate?
The canonical SMILES for 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate is COC(=O)c1cc(C(=O)O)nc2c(C(N)=O)ncn12.COC(=O)c1ccc([C@H](C)N)cc1.
What is the InChIKey of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate?
The InChIKey is MKNWXSRMLMJQRD-ZLTKDMPESA-N. The full InChI is InChI=1S/C10H8N4O5.C10H13NO2/c1-19-10(18)5-2-4(9(16)17)13-8-6(7(11)15)12-3-14(5)8;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h2-3H,1H3,(H2,11,15)(H,16,17);3-7H,11H2,1-2H3/t;7-/m.0/s1.
What are the key properties of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate?
8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate has a molecular weight of 443.42 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate is sourced from PubChem (CID 159593605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).