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

C23H30N4O3 — CID 146843257

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

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 146843257) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
• PubChem CID: 146843257
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
• SMILES: O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1
• InChI: InChI=1S/C23H30N4O3/c28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17/h1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29)/t21-/m1/s1
• InChIKey: SGODKVBDLSHPMC-OAQYLSRUSA-N
• XLogP: 1.59
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide (CID 146843257) is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide is O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.

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

The InChIKey is SGODKVBDLSHPMC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N4O3/c28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17/h1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29)/t21-/m1/s1.

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

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 146843257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).