1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

C23H23N5O3 — CID 15957815

IUPAC1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cn2nnc3ccccc32)c1
InChIInChI=1S/C23H23N5O3/c1-13(2)19-20(21(29)16-10-14(3)9-15(4)11-16)27(23(31)24-22(19)30)12-28-18-8-6-5-7-17(18)25-26-28/h5-11,13H,12H2,1-4H3,(H,24,30,31)
InChIKeyTXJJYEYHHRUCEI-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.76
Rot. Bonds5

About 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 15957815) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID15957815
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cn2nnc3ccccc32)c1
InChIInChI=1S/C23H23N5O3/c1-13(2)19-20(21(29)16-10-14(3)9-15(4)11-16)27(23(31)24-22(19)30)12-28-18-8-6-5-7-17(18)25-26-28/h5-11,13H,12H2,1-4H3,(H,24,30,31)
InChIKeyTXJJYEYHHRUCEI-UHFFFAOYSA-N
XLogP2.76
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 15957815) is 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cn2nnc3ccccc32)c1.
What is the InChIKey of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is TXJJYEYHHRUCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13(2)19-20(21(29)16-10-14(3)9-15(4)11-16)27(23(31)24-22(19)30)12-28-18-8-6-5-7-17(18)25-26-28/h5-11,13H,12H2,1-4H3,(H,24,30,31).
What are the key properties of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 417.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 15957815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).