N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide

C27H26ClN5O3 — CID 56655622

IUPACN-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide
SMILESCC(C)n1c(=O)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H26ClN5O3/c1-18(2)33-26(35)31-25(32(27(33)36)17-20-8-12-22(28)13-9-20)30-23-14-10-21(11-15-23)24(34)29-16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,29,34)(H,30,31,35)
InChIKeyNQIBSRINQCIELL-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.36
Rot. Bonds8

About N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide

N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 56655622) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID56655622
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC NameN-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide
SMILESCC(C)n1c(=O)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H26ClN5O3/c1-18(2)33-26(35)31-25(32(27(33)36)17-20-8-12-22(28)13-9-20)30-23-14-10-21(11-15-23)24(34)29-16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,29,34)(H,30,31,35)
InChIKeyNQIBSRINQCIELL-UHFFFAOYSA-N
XLogP4.36
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578869
6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 58578500
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
6-(4-tert-butylanilino)-1-[(4-methylphenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578847
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
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
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 161147395
ethyl 2-[2-chloro-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 58578645
1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 22429968

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide (CID 56655622) is N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide is CC(C)n1c(=O)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is NQIBSRINQCIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-18(2)33-26(35)31-25(32(27(33)36)17-20-8-12-22(28)13-9-20)30-23-14-10-21(11-15-23)24(34)29-16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,29,34)(H,30,31,35).
What are the key properties of N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide?
N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 503.99 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 56655622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).