N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide

C22H25N5O4 — CID 175858693

About N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide (PubChem CID 175858693) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide
• PubChem CID: 175858693
• Molecular Formula: C22H25N5O4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ncccn1)C2
• InChI: InChI=1S/C22H25N5O4/c1-15-19-5-8-27(12-17(28)9-26-22(29)21-24-6-2-7-25-21)11-16(19)3-4-20(15)30-13-18-10-23-14-31-18/h2-4,6-7,10,14,17,28H,5,8-9,11-13H2,1H3,(H,26,29)/t17-/m0/s1
• InChIKey: IUTKQFVNWMXUBH-KRWDZBQOSA-N
• XLogP: 1.50
• TPSA: 113.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide?

The IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide (CID 175858693) is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ncccn1)C2.

What is the InChIKey of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide?

The InChIKey is IUTKQFVNWMXUBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-15-19-5-8-27(12-17(28)9-26-22(29)21-24-6-2-7-25-21)11-16(19)3-4-20(15)30-13-18-10-23-14-31-18/h2-4,6-7,10,14,17,28H,5,8-9,11-13H2,1H3,(H,26,29)/t17-/m0/s1.

What are the key properties of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide?

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 175858693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).