1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione

C22H19N5O2 — CID 178059188

IUPAC1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
SMILESC#C[C@@H](C)n1c(C)c(-n2ncc3ccccc32)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H19N5O2/c1-5-15(3)25-16(4)20(27-19-9-7-6-8-17(19)12-24-27)21(28)26(22(25)29)18-10-14(2)11-23-13-18/h1,6-13,15H,2-4H3/t15-/m1/s1
InChIKeyUSMRSQXFDTZYLM-OAHLLOKOSA-N
MW385.43 g/mol
LogP2.54
Rot. Bonds3

About 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione

1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione (PubChem CID 178059188) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
PubChem CID178059188
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
SMILESC#C[C@@H](C)n1c(C)c(-n2ncc3ccccc32)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H19N5O2/c1-5-15(3)25-16(4)20(27-19-9-7-6-8-17(19)12-24-27)21(28)26(22(25)29)18-10-14(2)11-23-13-18/h1,6-13,15H,2-4H3/t15-/m1/s1
InChIKeyUSMRSQXFDTZYLM-OAHLLOKOSA-N
XLogP2.54
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione (CID 178059188) is 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione is C#C[C@@H](C)n1c(C)c(-n2ncc3ccccc32)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The InChIKey is USMRSQXFDTZYLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-5-15(3)25-16(4)20(27-19-9-7-6-8-17(19)12-24-27)21(28)26(22(25)29)18-10-14(2)11-23-13-18/h1,6-13,15H,2-4H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione has a molecular weight of 385.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione is sourced from PubChem (CID 178059188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).