2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid

C18H16N4O5 — CID 90919438

IUPAC2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3cncc3n2)cc1
InChIInChI=1S/C18H16N4O5/c1-10(11-3-5-12(6-4-11)18(26)27-2)20-16(23)13-7-14(17(24)25)22-9-19-8-15(22)21-13/h3-10H,1-2H3,(H,20,23)(H,24,25)/t10-/m1/s1
InChIKeyBBQKUKPJEUPQAN-SNVBAGLBSA-N
MW368.35 g/mol
LogP1.71
Rot. Bonds5

About 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid

2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid (PubChem CID 90919438) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
PubChem CID90919438
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3cncc3n2)cc1
InChIInChI=1S/C18H16N4O5/c1-10(11-3-5-12(6-4-11)18(26)27-2)20-16(23)13-7-14(17(24)25)22-9-19-8-15(22)21-13/h3-10H,1-2H3,(H,20,23)(H,24,25)/t10-/m1/s1
InChIKeyBBQKUKPJEUPQAN-SNVBAGLBSA-N
XLogP1.71
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91397983
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 158486446
3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 158240307
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 136626441
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 159593605
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate
CID 157319841

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid (CID 90919438) is 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid is COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3cncc3n2)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?
The InChIKey is BBQKUKPJEUPQAN-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-10(11-3-5-12(6-4-11)18(26)27-2)20-16(23)13-7-14(17(24)25)22-9-19-8-15(22)21-13/h3-10H,1-2H3,(H,20,23)(H,24,25)/t10-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 90919438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).