(6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C17H17N3O3 — CID 178138008

IUPAC(6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2ncc(N[C@H]3CCc4ccccc43)c(=O)n21
InChIInChI=1S/C17H17N3O3/c21-16-13(9-18-15-8-7-14(17(22)23)20(15)16)19-12-6-5-10-3-1-2-4-11(10)12/h1-4,9,12,14,19H,5-8H2,(H,22,23)/t12-,14-/m0/s1
InChIKeyPVPNQUXESXFFPG-JSGCOSHPSA-N
MW311.34 g/mol
LogP1.91
Rot. Bonds3

About (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178138008) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID178138008
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2ncc(N[C@H]3CCc4ccccc43)c(=O)n21
InChIInChI=1S/C17H17N3O3/c21-16-13(9-18-15-8-7-14(17(22)23)20(15)16)19-12-6-5-10-3-1-2-4-11(10)12/h1-4,9,12,14,19H,5-8H2,(H,22,23)/t12-,14-/m0/s1
InChIKeyPVPNQUXESXFFPG-JSGCOSHPSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-3-(ethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91319928
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 51273612
5-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 169260324
5-bromo-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyridin-2-amine
CID 169260360
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrazol-1-yl]-N-methylacetamide
CID 60932180
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 26065485
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
[2-(2,3-dihydro-1H-inden-1-ylamino)-4,5-dihydroimidazol-1-yl]-phenylmethanone
CID 23460034
2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974624
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178138008) is (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is O=C(O)[C@@H]1CCc2ncc(N[C@H]3CCc4ccccc43)c(=O)n21.
What is the InChIKey of (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is PVPNQUXESXFFPG-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16-13(9-18-15-8-7-14(17(22)23)20(15)16)19-12-6-5-10-3-1-2-4-11(10)12/h1-4,9,12,14,19H,5-8H2,(H,22,23)/t12-,14-/m0/s1.
What are the key properties of (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 178138008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).