5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione

C27H19ClN4O4 — CID 155803730

IUPAC5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIInChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35)
InChIKeyIVPUTCRGJCQUQU-UHFFFAOYSA-N
MW498.93 g/mol
LogP4.18
Rot. Bonds6

About 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione

5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione (PubChem CID 155803730) has the molecular formula C27H19ClN4O4 and a molecular weight of 498.93 g/mol. Its IUPAC name is 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
PubChem CID155803730
Molecular FormulaC27H19ClN4O4
Molecular Weight498.93 g/mol
Exact Mass498.11
IUPAC Name5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIInChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35)
InChIKeyIVPUTCRGJCQUQU-UHFFFAOYSA-N
XLogP4.18
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione (CID 155803730) is 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1.
What is the InChIKey of 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
The InChIKey is IVPUTCRGJCQUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35).
What are the key properties of 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione?
5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione has a molecular weight of 498.93 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloro-5-phenylmethoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155803730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).