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

C22H21N5O3 — CID 15957814

IUPAC1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cn2nnc3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N5O3/c1-4-16-19(20(28)15-10-13(2)9-14(3)11-15)26(22(30)23-21(16)29)12-27-18-8-6-5-7-17(18)24-25-27/h5-11H,4,12H2,1-3H3,(H,23,29,30)
InChIKeyVYMGCLPFDSILBW-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.20
Rot. Bonds5

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

1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 15957814) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID15957814
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cn2nnc3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N5O3/c1-4-16-19(20(28)15-10-13(2)9-14(3)11-15)26(22(30)23-21(16)29)12-27-18-8-6-5-7-17(18)24-25-27/h5-11H,4,12H2,1-3H3,(H,23,29,30)
InChIKeyVYMGCLPFDSILBW-UHFFFAOYSA-N
XLogP2.20
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.20
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-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 15957814) is 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cn2nnc3ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is VYMGCLPFDSILBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-16-19(20(28)15-10-13(2)9-14(3)11-15)26(22(30)23-21(16)29)12-27-18-8-6-5-7-17(18)24-25-27/h5-11H,4,12H2,1-3H3,(H,23,29,30).
What are the key properties of 1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 403.44 g/mol, XLogP of 2.20, 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-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 15957814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).