1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione

C25H26ClN5O5 — CID 118945635

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(CCc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC(CO)CO
InChIInChI=1S/C25H26ClN5O5/c26-20-6-1-18(2-7-20)13-30-23(28-24(34)31(25(30)35)14-19(15-32)16-33)27-21-8-3-17(4-9-21)5-10-22-11-12-36-29-22/h1-4,6-9,11-12,19,32-33H,5,10,13-16H2,(H,27,28,34)
InChIKeyNWUKTFXHGDWLGU-UHFFFAOYSA-N
MW511.97 g/mol
LogP2.22
Rot. Bonds11

About 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 118945635) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione
PubChem CID118945635
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(CCc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC(CO)CO
InChIInChI=1S/C25H26ClN5O5/c26-20-6-1-18(2-7-20)13-30-23(28-24(34)31(25(30)35)14-19(15-32)16-33)27-21-8-3-17(4-9-21)5-10-22-11-12-36-29-22/h1-4,6-9,11-12,19,32-33H,5,10,13-16H2,(H,27,28,34)
InChIKeyNWUKTFXHGDWLGU-UHFFFAOYSA-N
XLogP2.22
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione (CID 118945635) is 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(CCc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC(CO)CO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is NWUKTFXHGDWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c26-20-6-1-18(2-7-20)13-30-23(28-24(34)31(25(30)35)14-19(15-32)16-33)27-21-8-3-17(4-9-21)5-10-22-11-12-36-29-22/h1-4,6-9,11-12,19,32-33H,5,10,13-16H2,(H,27,28,34).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 511.97 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[2-(1,2-oxazol-3-yl)ethyl]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).