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

C23H24ClN5O3 — CID 58578749

IUPAC4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide
SMILESCC(C)n1c(=O)nc(Nc2ccc(C(=O)NC3CC3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H24ClN5O3/c1-14(2)29-22(31)27-21(28(23(29)32)13-15-3-7-17(24)8-4-15)26-19-9-5-16(6-10-19)20(30)25-18-11-12-18/h3-10,14,18H,11-13H2,1-2H3,(H,25,30)(H,26,27,31)
InChIKeyKLIMXRDHTVGIJE-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.32
Rot. Bonds7

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

4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide (PubChem CID 58578749) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide
PubChem CID58578749
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide
SMILESCC(C)n1c(=O)nc(Nc2ccc(C(=O)NC3CC3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H24ClN5O3/c1-14(2)29-22(31)27-21(28(23(29)32)13-15-3-7-17(24)8-4-15)26-19-9-5-16(6-10-19)20(30)25-18-11-12-18/h3-10,14,18H,11-13H2,1-2H3,(H,25,30)(H,26,27,31)
InChIKeyKLIMXRDHTVGIJE-UHFFFAOYSA-N
XLogP3.32
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide (CID 58578749) is 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide is CC(C)n1c(=O)nc(Nc2ccc(C(=O)NC3CC3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is KLIMXRDHTVGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-14(2)29-22(31)27-21(28(23(29)32)13-15-3-7-17(24)8-4-15)26-19-9-5-16(6-10-19)20(30)25-18-11-12-18/h3-10,14,18H,11-13H2,1-2H3,(H,25,30)(H,26,27,31).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide?
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 453.93 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 58578749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).