N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C21H27N5O4 — CID 118553812

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 118553812) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 118553812
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• SMILES: COc1c(NC2COC2)ncnc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C21H27N5O4/c1-29-19-18(23-13-24-20(19)25-16-11-30-12-16)21(28)22-8-17(27)10-26-7-6-14-4-2-3-5-15(14)9-26/h2-5,13,16-17,27H,6-12H2,1H3,(H,22,28)(H,23,24,25)/t17-/m0/s1
• InChIKey: MVBLXNBHPKGVJD-KRWDZBQOSA-N
• XLogP: 0.44
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 118553812) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is COc1c(NC2COC2)ncnc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The InChIKey is MVBLXNBHPKGVJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-29-19-18(23-13-24-20(19)25-16-11-30-12-16)21(28)22-8-17(27)10-26-7-6-14-4-2-3-5-15(14)9-26/h2-5,13,16-17,27H,6-12H2,1H3,(H,22,28)(H,23,24,25)/t17-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118553812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).