6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

C27H36N6O3 — CID 134451345

IUPAC6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cnn(CCN(C)C)c3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C27H36N6O3/c1-21(22-7-5-4-6-8-22)15-25(34)31-11-9-27(36,10-12-31)19-32-20-28-24(16-26(32)35)23-17-29-33(18-23)14-13-30(2)3/h4-8,16-18,20-21,36H,9-15,19H2,1-3H3/t21-/m1/s1
InChIKeyAWIGGXITKLWYOL-OAQYLSRUSA-N
MW492.62 g/mol
LogP2.22
Rot. Bonds9

About 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 134451345) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID134451345
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cnn(CCN(C)C)c3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C27H36N6O3/c1-21(22-7-5-4-6-8-22)15-25(34)31-11-9-27(36,10-12-31)19-32-20-28-24(16-26(32)35)23-17-29-33(18-23)14-13-30(2)3/h4-8,16-18,20-21,36H,9-15,19H2,1-3H3/t21-/m1/s1
InChIKeyAWIGGXITKLWYOL-OAQYLSRUSA-N
XLogP2.22
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 134451345) is 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cnn(CCN(C)C)c3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is AWIGGXITKLWYOL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-21(22-7-5-4-6-8-22)15-25(34)31-11-9-27(36,10-12-31)19-32-20-28-24(16-26(32)35)23-17-29-33(18-23)14-13-30(2)3/h4-8,16-18,20-21,36H,9-15,19H2,1-3H3/t21-/m1/s1.
What are the key properties of 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 492.62 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134451345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).