1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione

C30H27N5O8 — CID 124530437

IUPAC1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1c(O)c(C(c2ccccn2)c2c(O)n(-c3ccccc3OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C30H27N5O8/c1-3-42-20-14-7-5-12-18(20)34-27(38)23(25(36)32-29(34)40)22(17-11-9-10-16-31-17)24-26(37)33-30(41)35(28(24)39)19-13-6-8-15-21(19)43-4-2/h5-16,22,38-39H,3-4H2,1-2H3,(H,32,36,40)(H,33,37,41)
InChIKeyPOMSONPCLBCPNV-UHFFFAOYSA-N
MW585.57 g/mol
LogP2.15
Rot. Bonds9

About 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione

1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 124530437) has the molecular formula C30H27N5O8 and a molecular weight of 585.57 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID124530437
Molecular FormulaC30H27N5O8
Molecular Weight585.57 g/mol
Exact Mass585.19
IUPAC Name1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1c(O)c(C(c2ccccn2)c2c(O)n(-c3ccccc3OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C30H27N5O8/c1-3-42-20-14-7-5-12-18(20)34-27(38)23(25(36)32-29(34)40)22(17-11-9-10-16-31-17)24-26(37)33-30(41)35(28(24)39)19-13-6-8-15-21(19)43-4-2/h5-16,22,38-39H,3-4H2,1-2H3,(H,32,36,40)(H,33,37,41)
InChIKeyPOMSONPCLBCPNV-UHFFFAOYSA-N
XLogP2.15
TPSA181.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione (CID 124530437) is 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccccc1-n1c(O)c(C(c2ccccn2)c2c(O)n(-c3ccccc3OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is POMSONPCLBCPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O8/c1-3-42-20-14-7-5-12-18(20)34-27(38)23(25(36)32-29(34)40)22(17-11-9-10-16-31-17)24-26(37)33-30(41)35(28(24)39)19-13-6-8-15-21(19)43-4-2/h5-16,22,38-39H,3-4H2,1-2H3,(H,32,36,40)(H,33,37,41).
What are the key properties of 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione?
1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 585.57 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 124530437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).