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

C24H33N5O4 — CID 139414767

IUPACN-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIInChI=1S/C24H33N5O4/c1-18(20-6-4-3-5-7-20)14-22(31)28-12-8-24(33,9-13-28)16-29-17-27-21(15-23(29)32)26-11-10-25-19(2)30/h3-7,15,17-18,26,33H,8-14,16H2,1-2H3,(H,25,30)/t18-/m1/s1
InChIKeyMKEIYJGVSQQBAL-GOSISDBHSA-N
MW455.56 g/mol
LogP1.34
Rot. Bonds9

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

N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 139414767) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID139414767
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC NameN-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIInChI=1S/C24H33N5O4/c1-18(20-6-4-3-5-7-20)14-22(31)28-12-8-24(33,9-13-28)16-29-17-27-21(15-23(29)32)26-11-10-25-19(2)30/h3-7,15,17-18,26,33H,8-14,16H2,1-2H3,(H,25,30)/t18-/m1/s1
InChIKeyMKEIYJGVSQQBAL-GOSISDBHSA-N
XLogP1.34
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221
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-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451231
3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one
CID 134451338

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide (CID 139414767) is N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is MKEIYJGVSQQBAL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-18(20-6-4-3-5-7-20)14-22(31)28-12-8-24(33,9-13-28)16-29-17-27-21(15-23(29)32)26-11-10-25-19(2)30/h3-7,15,17-18,26,33H,8-14,16H2,1-2H3,(H,25,30)/t18-/m1/s1.
What are the key properties of N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 139414767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).