1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea

C20H21N7O — CID 87005106

About 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea

1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea (PubChem CID 87005106) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea.

Molecular Properties

• Compound Name: 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea
• PubChem CID: 87005106
• Molecular Formula: C20H21N7O
• Molecular Weight: 375.44 g/mol
• Exact Mass: 375.18
• IUPAC Name: 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea
• SMILES: O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)NNc1ncccn1
• InChI: InChI=1S/C20H21N7O/c28-20(26-25-19-21-9-3-10-22-19)24-13-15-6-7-18(23-12-15)27-11-8-16-4-1-2-5-17(16)14-27/h1-7,9-10,12H,8,11,13-14H2,(H,21,22,25)(H2,24,26,28)
• InChIKey: JNOPIXAVPCTQFZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.44
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea?

The IUPAC name of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea (CID 87005106) is 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea.

What is the SMILES notation for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea?

The canonical SMILES for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea is O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)NNc1ncccn1.

What is the InChIKey of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea?

The InChIKey is JNOPIXAVPCTQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c28-20(26-25-19-21-9-3-10-22-19)24-13-15-6-7-18(23-12-15)27-11-8-16-4-1-2-5-17(16)14-27/h1-7,9-10,12H,8,11,13-14H2,(H,21,22,25)(H2,24,26,28).

What are the key properties of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea?

1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea has a molecular weight of 375.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea is sourced from PubChem (CID 87005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).