6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane

C22H31N5O2 — CID 161342900

About 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane

6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane (PubChem CID 161342900) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane.

Molecular Properties

• Compound Name: 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
• PubChem CID: 161342900
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
• SMILES: C.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)ncn1
• InChI: InChI=1S/C21H27N5O2.CH4/c27-18(13-26-9-8-15-4-1-2-5-16(15)12-26)11-22-21(28)19-10-20(24-14-23-19)25-17-6-3-7-17;/h1-2,4-5,10,14,17-18,27H,3,6-9,11-13H2,(H,22,28)(H,23,24,25);1H4/t18-;/m0./s1
• InChIKey: VMXGNQSQQYBZMZ-FERBBOLQSA-N
• XLogP: 2.23
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane (CID 161342900) is 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane.

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

The canonical SMILES for 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane is C.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)ncn1.

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

The InChIKey is VMXGNQSQQYBZMZ-FERBBOLQSA-N. The full InChI is InChI=1S/C21H27N5O2.CH4/c27-18(13-26-9-8-15-4-1-2-5-16(15)12-26)11-22-21(28)19-10-20(24-14-23-19)25-17-6-3-7-17;/h1-2,4-5,10,14,17-18,27H,3,6-9,11-13H2,(H,22,28)(H,23,24,25);1H4/t18-;/m0./s1.

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

6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane has a molecular weight of 397.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane is sourced from PubChem (CID 161342900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).