7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H19N5O5 — CID 59460630

IUPAC7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12
InChIInChI=1S/C21H19N5O5/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29)/t15-/m0/s1
InChIKeyNPJNBXPGZVYGMQ-HNNXBMFYSA-N
MW421.41 g/mol
LogP1.89
Rot. Bonds6

About 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 59460630) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID59460630
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12
InChIInChI=1S/C21H19N5O5/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29)/t15-/m0/s1
InChIKeyNPJNBXPGZVYGMQ-HNNXBMFYSA-N
XLogP1.89
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 59460630) is 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.
What is the InChIKey of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is NPJNBXPGZVYGMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59460630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).