5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C21H21N5O3 — CID 58071421

About 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 58071421) has the molecular formula C21H21N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 58071421
• Molecular Formula: C21H21N5O3
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.19
• IUPAC Name: 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: [2H]c1nc(Nc2cc(C)c(C)c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3oc(=O)[nH]c3c2)c1C
• InChI: InChI=1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/i4D3,10D
• InChIKey: UNKOKUNFRCIYFW-DRYXKCJGSA-N
• XLogP: 4.33
• TPSA: 105.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 58071421) is 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is [2H]c1nc(Nc2cc(C)c(C)c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3oc(=O)[nH]c3c2)c1C.

What is the InChIKey of 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is UNKOKUNFRCIYFW-DRYXKCJGSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/i4D3,10D.

What are the key properties of 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 395.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-deuterio-2-[3,4-dimethyl-5-(trideuteriomethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 58071421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).