5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione

C23H25N3O3 — CID 71462630

IUPAC5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1
InChIKeyUVSXXFBEAJISCP-IBGZPJMESA-N
MW391.47 g/mol
LogP3.47
Rot. Bonds5

About 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione

5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione (PubChem CID 71462630) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
PubChem CID71462630
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1
InChIKeyUVSXXFBEAJISCP-IBGZPJMESA-N
XLogP3.47
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione (CID 71462630) is 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione is Cc1cn([C@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione?
The InChIKey is UVSXXFBEAJISCP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1.
What are the key properties of 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione?
5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione has a molecular weight of 391.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(3S)-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71462630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).