5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid

C19H24N4O3 — CID 95882535

IUPAC5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CC[C@H](N(C)C)C3)n2)cc1C(=O)O
InChIInChI=1S/C19H24N4O3/c1-4-26-17-6-5-13(11-15(17)18(24)25)16-7-9-20-19(21-16)23-10-8-14(12-23)22(2)3/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyMQXJBVVAMDGWIL-AWEZNQCLSA-N
MW356.43 g/mol
LogP2.38
Rot. Bonds6

About 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid

5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 95882535) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID95882535
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CC[C@H](N(C)C)C3)n2)cc1C(=O)O
InChIInChI=1S/C19H24N4O3/c1-4-26-17-6-5-13(11-15(17)18(24)25)16-7-9-20-19(21-16)23-10-8-14(12-23)22(2)3/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyMQXJBVVAMDGWIL-AWEZNQCLSA-N
XLogP2.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 95882535) is 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1ccc(-c2ccnc(N3CC[C@H](N(C)C)C3)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is MQXJBVVAMDGWIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-4-26-17-6-5-13(11-15(17)18(24)25)16-7-9-20-19(21-16)23-10-8-14(12-23)22(2)3/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid?
5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 95882535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).