2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide

C24H33N5O4 — CID 134451221

IUPAC2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCC(=O)N(C)C)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C24H33N5O4/c1-18(19-7-5-4-6-8-19)13-21(30)28-11-9-24(33,10-12-28)16-29-17-26-20(14-22(29)31)25-15-23(32)27(2)3/h4-8,14,17-18,25,33H,9-13,15-16H2,1-3H3/t18-/m1/s1
InChIKeyUADBFQKKDBJSFR-GOSISDBHSA-N
MW455.56 g/mol
LogP1.29
Rot. Bonds8

About 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide

2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide (PubChem CID 134451221) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
PubChem CID134451221
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCC(=O)N(C)C)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C24H33N5O4/c1-18(19-7-5-4-6-8-19)13-21(30)28-11-9-24(33,10-12-28)16-29-17-26-20(14-22(29)31)25-15-23(32)27(2)3/h4-8,14,17-18,25,33H,9-13,15-16H2,1-3H3/t18-/m1/s1
InChIKeyUADBFQKKDBJSFR-GOSISDBHSA-N
XLogP1.29
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
CID 139414734
N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
CID 139414767
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
CID 139414816
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one
CID 134451608
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139415035
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
6-(4-aminopiperidin-1-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one;hydrochloride
CID 139414747
6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 139414805
6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451231

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide (CID 134451221) is 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCC(=O)N(C)C)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide?
The InChIKey is UADBFQKKDBJSFR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-18(19-7-5-4-6-8-19)13-21(30)28-11-9-24(33,10-12-28)16-29-17-26-20(14-22(29)31)25-15-23(32)27(2)3/h4-8,14,17-18,25,33H,9-13,15-16H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide?
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide has a molecular weight of 455.56 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 134451221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).