6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

C26H30N4O3 — CID 134451202

IUPAC6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(Nc3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-20(21-8-4-2-5-9-21)16-24(31)29-14-12-26(33,13-15-29)18-30-19-27-23(17-25(30)32)28-22-10-6-3-7-11-22/h2-11,17,19-20,28,33H,12-16,18H2,1H3/t20-/m1/s1
InChIKeyWFMXEEPSEBBFMS-HXUWFJFHSA-N
MW446.55 g/mol
LogP3.53
Rot. Bonds7

About 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 134451202) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID134451202
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(Nc3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-20(21-8-4-2-5-9-21)16-24(31)29-14-12-26(33,13-15-29)18-30-19-27-23(17-25(30)32)28-22-10-6-3-7-11-22/h2-11,17,19-20,28,33H,12-16,18H2,1H3/t20-/m1/s1
InChIKeyWFMXEEPSEBBFMS-HXUWFJFHSA-N
XLogP3.53
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-hydroxyethyl)amino]-5,5-dimethyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 1893664
2-[(3-hydroxypropyl)amino]-5,5-dimethyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 1917592
5-Ethyl-2-((2-hydroxyethyl)amino)-5-methyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 662521
5-Ethyl-2-((3-hydroxypropyl)amino)-5-methyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 3526439
3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
CID 138506187
3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
CID 166628869
N-(3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-4-oxo-3,4-dihydroquinazolin-7-yl)acetamide
CID 122445143
8-[4-(4-Ethylpiperazin-1-yl)anilino]-2-hydroxy-3-phenylpyrimido[1,6-a]pyrimidin-4-one
CID 168285447
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 178314669
3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 178317016
3-[[4-hydroxy-1-[(3S,4R)-4-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 178322782
US11053213, Example 35
CID 134218868

Frequently Asked Questions

What is the IUPAC name of 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 134451202) is 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(Nc3ccccc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is WFMXEEPSEBBFMS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-20(21-8-4-2-5-9-21)16-24(31)29-14-12-26(33,13-15-29)18-30-19-27-23(17-25(30)32)28-22-10-6-3-7-11-22/h2-11,17,19-20,28,33H,12-16,18H2,1H3/t20-/m1/s1.
What are the key properties of 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 446.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134451202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).