5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid

C19H24N4O4 — CID 133116488

IUPAC5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(-c2ccnc(N3C[C@@H](O)[C@H](N(C)C)C3)n2)cc1C(=O)O
InChIInChI=1S/C19H24N4O4/c1-4-27-17-6-5-12(9-13(17)18(25)26)14-7-8-20-19(21-14)23-10-15(22(2)3)16(24)11-23/h5-9,15-16,24H,4,10-11H2,1-3H3,(H,25,26)/t15-,16-/m1/s1
InChIKeySYPMSOSRWCVHIO-HZPDHXFCSA-N
MW372.43 g/mol
LogP1.35
Rot. Bonds6

About 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid

5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 133116488) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID133116488
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(-c2ccnc(N3C[C@@H](O)[C@H](N(C)C)C3)n2)cc1C(=O)O
InChIInChI=1S/C19H24N4O4/c1-4-27-17-6-5-12(9-13(17)18(25)26)14-7-8-20-19(21-14)23-10-15(22(2)3)16(24)11-23/h5-9,15-16,24H,4,10-11H2,1-3H3,(H,25,26)/t15-,16-/m1/s1
InChIKeySYPMSOSRWCVHIO-HZPDHXFCSA-N
XLogP1.35
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 133116488) is 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1ccc(-c2ccnc(N3C[C@@H](O)[C@H](N(C)C)C3)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is SYPMSOSRWCVHIO-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-4-27-17-6-5-12(9-13(17)18(25)26)14-7-8-20-19(21-14)23-10-15(22(2)3)16(24)11-23/h5-9,15-16,24H,4,10-11H2,1-3H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 372.43 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 133116488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).