2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

C21H21N5O3 — CID 118653186

About 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118653186) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 118653186
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
• SMILES: CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cccc(C)n3)cc2)n1
• InChI: InChI=1S/C21H21N5O3/c1-12-5-4-6-19(23-12)29-16-9-7-15(8-10-16)21-25-17(20(22)28)11-18(26-21)24-13(2)14(3)27/h4-11,13H,1-3H3,(H2,22,28)(H,24,25,26)/t13-/m0/s1
• InChIKey: HJHWMTYWODKQNS-ZDUSSCGKSA-N
• XLogP: 3.13
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (CID 118653186) is 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cccc(C)n3)cc2)n1.

What is the InChIKey of 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is HJHWMTYWODKQNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-5-4-6-19(23-12)29-16-9-7-15(8-10-16)21-25-17(20(22)28)11-18(26-21)24-13(2)14(3)27/h4-11,13H,1-3H3,(H2,22,28)(H,24,25,26)/t13-/m0/s1.

What are the key properties of 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118653186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).