(2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H19N5O3 — CID 97106660

About (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97106660) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 97106660
• Molecular Formula: C19H19N5O3
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.15
• IUPAC Name: (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cc(C)n(-c2cc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)ncn2)n1
• InChI: InChI=1S/C19H19N5O3/c1-11-8-12(2)24(23-11)17-9-16(20-10-21-17)22-19(25)18-13(3)26-14-6-4-5-7-15(14)27-18/h4-10,13,18H,1-3H3,(H,20,21,22,25)/t13-,18-/m0/s1
• InChIKey: UBHFYMFZSDVYDY-UGSOOPFHSA-N
• XLogP: 2.45
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97106660) is (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)n(-c2cc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)ncn2)n1.

What is the InChIKey of (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is UBHFYMFZSDVYDY-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11-8-12(2)24(23-11)17-9-16(20-10-21-17)22-19(25)18-13(3)26-14-6-4-5-7-15(14)27-18/h4-10,13,18H,1-3H3,(H,20,21,22,25)/t13-,18-/m0/s1.

What are the key properties of (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97106660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).