(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid

C20H24N4O4 — CID 163306068

IUPAC(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cnc(-c3cccnc3)nc2C)C[C@@H]1O
InChIInChI=1S/C20H24N4O4/c1-3-6-20(19(27)28)7-9-24(12-16(20)25)18(26)15-11-22-17(23-13(15)2)14-5-4-8-21-10-14/h4-5,8,10-11,16,25H,3,6-7,9,12H2,1-2H3,(H,27,28)/t16-,20-/m0/s1
InChIKeyLBUUNFIRIHPSPA-JXFKEZNVSA-N
MW384.44 g/mol
LogP1.92
Rot. Bonds5

About (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 163306068) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID163306068
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cnc(-c3cccnc3)nc2C)C[C@@H]1O
InChIInChI=1S/C20H24N4O4/c1-3-6-20(19(27)28)7-9-24(12-16(20)25)18(26)15-11-22-17(23-13(15)2)14-5-4-8-21-10-14/h4-5,8,10-11,16,25H,3,6-7,9,12H2,1-2H3,(H,27,28)/t16-,20-/m0/s1
InChIKeyLBUUNFIRIHPSPA-JXFKEZNVSA-N
XLogP1.92
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 91771542
(3-aminoazepan-1-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 70767205
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97271958
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193736
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 172664673
formic acid;5-[[1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 171330305
2-[(3S)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)morpholin-3-yl]acetic acid
CID 95889304
9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138387668
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 72895677
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid (CID 163306068) is (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2cnc(-c3cccnc3)nc2C)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is LBUUNFIRIHPSPA-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-6-20(19(27)28)7-9-24(12-16(20)25)18(26)15-11-22-17(23-13(15)2)14-5-4-8-21-10-14/h4-5,8,10-11,16,25H,3,6-7,9,12H2,1-2H3,(H,27,28)/t16-,20-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163306068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).