4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid

C21H26N4O4S — CID 53214919

IUPAC4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1N1CCCC1
InChIInChI=1S/C21H26N4O4S/c26-21(27)18-15-22-19(23-20(18)24-11-1-2-12-24)10-7-16-5-8-17(9-6-16)30(28,29)25-13-3-4-14-25/h5-6,8-9,15H,1-4,7,10-14H2,(H,26,27)
InChIKeyRJJNXOBJZZJBCT-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.34
Rot. Bonds7

About 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid

4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 53214919) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID53214919
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1N1CCCC1
InChIInChI=1S/C21H26N4O4S/c26-21(27)18-15-22-19(23-20(18)24-11-1-2-12-24)10-7-16-5-8-17(9-6-16)30(28,29)25-13-3-4-14-25/h5-6,8-9,15H,1-4,7,10-14H2,(H,26,27)
InChIKeyRJJNXOBJZZJBCT-UHFFFAOYSA-N
XLogP2.34
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-morpholin-4-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214993
6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid
CID 53214769
2-(2-methoxyethyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214925
4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 100802354
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24599956
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
2-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 82169279
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
3-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224683
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid (CID 53214919) is 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1N1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is RJJNXOBJZZJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-21(27)18-15-22-19(23-20(18)24-11-1-2-12-24)10-7-16-5-8-17(9-6-16)30(28,29)25-13-3-4-14-25/h5-6,8-9,15H,1-4,7,10-14H2,(H,26,27).
What are the key properties of 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid?
4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 430.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).