1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione

C21H18ClN5O4 — CID 58578438

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2cccc(-c3ccon3)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO
InChIInChI=1S/C21H18ClN5O4/c22-16-6-4-14(5-7-16)13-27-19(24-20(29)26(9-10-28)21(27)30)23-17-3-1-2-15(12-17)18-8-11-31-25-18/h1-8,11-12,28H,9-10,13H2,(H,23,24,29)
InChIKeyDDPKJFUGSSHNQH-UHFFFAOYSA-N
MW439.86 g/mol
LogP2.50
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 58578438) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione
PubChem CID58578438
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2cccc(-c3ccon3)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO
InChIInChI=1S/C21H18ClN5O4/c22-16-6-4-14(5-7-16)13-27-19(24-20(29)26(9-10-28)21(27)30)23-17-3-1-2-15(12-17)18-8-11-31-25-18/h1-8,11-12,28H,9-10,13H2,(H,23,24,29)
InChIKeyDDPKJFUGSSHNQH-UHFFFAOYSA-N
XLogP2.50
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione (CID 58578438) is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2cccc(-c3ccon3)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is DDPKJFUGSSHNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c22-16-6-4-14(5-7-16)13-27-19(24-20(29)26(9-10-28)21(27)30)23-17-3-1-2-15(12-17)18-8-11-31-25-18/h1-8,11-12,28H,9-10,13H2,(H,23,24,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 439.86 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)-6-[3-(1,2-oxazol-3-yl)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).