N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide

C23H30N4O3 — CID 149349324

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 149349324) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
• PubChem CID: 149349324
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
• SMILES: CCc1nc(CC2COC2)cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)n1
• InChI: InChI=1S/C23H30N4O3/c1-2-22-25-19(9-16-14-30-15-16)10-21(26-22)23(29)24-11-20(28)13-27-8-7-17-5-3-4-6-18(17)12-27/h3-6,10,16,20,28H,2,7-9,11-15H2,1H3,(H,24,29)/t20-/m0/s1
• InChIKey: YFRWLOYJCLMJAW-FQEVSTJZSA-N
• XLogP: 1.38
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide (CID 149349324) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide is CCc1nc(CC2COC2)cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)n1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?

The InChIKey is YFRWLOYJCLMJAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-22-25-19(9-16-14-30-15-16)10-21(26-22)23(29)24-11-20(28)13-27-8-7-17-5-3-4-6-18(17)12-27/h3-6,10,16,20,28H,2,7-9,11-15H2,1H3,(H,24,29)/t20-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 149349324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).