6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione

C24H25N7O3S — CID 24600104

IUPAC6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N7O3S/c1-4-29-23(33)21(22(25)30(24(29)34)13-17-8-6-5-7-9-17)18(32)14-35-20-11-10-19(26-27-20)31-16(3)12-15(2)28-31/h5-12H,4,13-14,25H2,1-3H3
InChIKeyQQZPQJTWXZEYAF-UHFFFAOYSA-N
MW491.58 g/mol
LogP2.23
Rot. Bonds8

About 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 24600104) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID24600104
Molecular FormulaC24H25N7O3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N7O3S/c1-4-29-23(33)21(22(25)30(24(29)34)13-17-8-6-5-7-9-17)18(32)14-35-20-11-10-19(26-27-20)31-16(3)12-15(2)28-31/h5-12H,4,13-14,25H2,1-3H3
InChIKeyQQZPQJTWXZEYAF-UHFFFAOYSA-N
XLogP2.23
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione (CID 24600104) is 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is QQZPQJTWXZEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-4-29-23(33)21(22(25)30(24(29)34)13-17-8-6-5-7-9-17)18(32)14-35-20-11-10-19(26-27-20)31-16(3)12-15(2)28-31/h5-12H,4,13-14,25H2,1-3H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 491.58 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 24600104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).