1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C23H24ClN5O4 — CID 58578736

IUPAC1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2ccc3c(c2)oc(=O)n3C(C)C)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H24ClN5O4/c1-13(2)28-18-10-9-17(11-19(18)33-23(28)32)25-20-26-21(30)29(14(3)4)22(31)27(20)12-15-5-7-16(24)8-6-15/h5-11,13-14H,12H2,1-4H3,(H,25,26,30)
InChIKeyKJXLNEQLDIWPPP-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.92
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578736) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578736
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2ccc3c(c2)oc(=O)n3C(C)C)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H24ClN5O4/c1-13(2)28-18-10-9-17(11-19(18)33-23(28)32)25-20-26-21(30)29(14(3)4)22(31)27(20)12-15-5-7-16(24)8-6-15/h5-11,13-14H,12H2,1-4H3,(H,25,26,30)
InChIKeyKJXLNEQLDIWPPP-UHFFFAOYSA-N
XLogP3.92
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578736) is 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(Nc2ccc3c(c2)oc(=O)n3C(C)C)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is KJXLNEQLDIWPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-13(2)28-18-10-9-17(11-19(18)33-23(28)32)25-20-26-21(30)29(14(3)4)22(31)27(20)12-15-5-7-16(24)8-6-15/h5-11,13-14H,12H2,1-4H3,(H,25,26,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 469.93 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).