4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid

C20H26N4O2 — CID 97187836

IUPAC4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
SMILESCCCNc1ncc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)cn1
InChIInChI=1S/C20H26N4O2/c1-2-9-21-20-22-11-15(12-23-20)13-24-10-3-4-18(14-24)16-5-7-17(8-6-16)19(25)26/h5-8,11-12,18H,2-4,9-10,13-14H2,1H3,(H,25,26)(H,21,22,23)/t18-/m0/s1
InChIKeyDQESOWCNDHRQFY-SFHVURJKSA-N
MW354.45 g/mol
LogP3.38
Rot. Bonds7

About 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid

4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid (PubChem CID 97187836) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
PubChem CID97187836
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
SMILESCCCNc1ncc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)cn1
InChIInChI=1S/C20H26N4O2/c1-2-9-21-20-22-11-15(12-23-20)13-24-10-3-4-18(14-24)16-5-7-17(8-6-16)19(25)26/h5-8,11-12,18H,2-4,9-10,13-14H2,1H3,(H,25,26)(H,21,22,23)/t18-/m0/s1
InChIKeyDQESOWCNDHRQFY-SFHVURJKSA-N
XLogP3.38
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid
CID 56894504
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
5-[[(3R)-4-methyl-3-phenylpiperazin-1-yl]methyl]-N-propylpyrimidin-2-amine
CID 99926346
(3S,4S)-4-methyl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3,4-diol
CID 72866844
4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201831
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
4-[(3R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 97194980
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
CID 97210621
4-[[2-(propylamino)pyrimidin-5-yl]methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56910103

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid (CID 97187836) is 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid is CCCNc1ncc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)cn1.
What is the InChIKey of 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid?
The InChIKey is DQESOWCNDHRQFY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-9-21-20-22-11-15(12-23-20)13-24-10-3-4-18(14-24)16-5-7-17(8-6-16)19(25)26/h5-8,11-12,18H,2-4,9-10,13-14H2,1H3,(H,25,26)(H,21,22,23)/t18-/m0/s1.
What are the key properties of 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid?
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97187836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).