2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid

C21H26N4O4 — CID 70718150

IUPAC2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(N[C@H]3COC[C@@H]3N3CCCC3)n2)cc1C(=O)O
InChIInChI=1S/C21H26N4O4/c1-2-29-19-6-5-14(11-15(19)20(26)27)16-7-8-22-21(23-16)24-17-12-28-13-18(17)25-9-3-4-10-25/h5-8,11,17-18H,2-4,9-10,12-13H2,1H3,(H,26,27)(H,22,23,24)/t17-,18-/m0/s1
InChIKeyGAQVTFYMSKQTOX-ROUUACIJSA-N
MW398.46 g/mol
LogP2.52
Rot. Bonds7

About 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 70718150) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID70718150
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(N[C@H]3COC[C@@H]3N3CCCC3)n2)cc1C(=O)O
InChIInChI=1S/C21H26N4O4/c1-2-29-19-6-5-14(11-15(19)20(26)27)16-7-8-22-21(23-16)24-17-12-28-13-18(17)25-9-3-4-10-25/h5-8,11,17-18H,2-4,9-10,12-13H2,1H3,(H,26,27)(H,22,23,24)/t17-,18-/m0/s1
InChIKeyGAQVTFYMSKQTOX-ROUUACIJSA-N
XLogP2.52
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid
CID 70719533
2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 70783452
5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 133116488
5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 95882535
2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)benzoic acid
CID 97035954
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015
N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
CID 133114043
2-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 112636132
2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 11912813
acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide
CID 154903690
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]morpholine-4-carboxamide
CID 11912818
6-(3-methoxyphenyl)-2-[4-[(4-methylpyrimidin-2-yl)amino]oxolan-3-yl]pyridazin-3-one
CID 126939935

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid (CID 70718150) is 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(N[C@H]3COC[C@@H]3N3CCCC3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is GAQVTFYMSKQTOX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-29-19-6-5-14(11-15(19)20(26)27)16-7-8-22-21(23-16)24-17-12-28-13-18(17)25-9-3-4-10-25/h5-8,11,17-18H,2-4,9-10,12-13H2,1H3,(H,26,27)(H,22,23,24)/t17-,18-/m0/s1.
What are the key properties of 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 70718150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).