5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine

C21H18N4O3 — CID 129390924

About 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine

5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine (PubChem CID 129390924) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
• PubChem CID: 129390924
• Molecular Formula: C21H18N4O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.14
• IUPAC Name: 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
• SMILES: COc1ccc2c(c1)C[C@H](c1nc3ccc(-c4cnc(N)nc4)cc3o1)CO2
• InChI: InChI=1S/C21H18N4O3/c1-26-16-3-5-18-13(7-16)6-14(11-27-18)20-25-17-4-2-12(8-19(17)28-20)15-9-23-21(22)24-10-15/h2-5,7-10,14H,6,11H2,1H3,(H2,22,23,24)/t14-/m0/s1
• InChIKey: ILUSQWBVRFUGKB-AWEZNQCLSA-N
• XLogP: 3.59
• TPSA: 96.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?

The IUPAC name of 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine (CID 129390924) is 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine is COc1ccc2c(c1)C[C@H](c1nc3ccc(-c4cnc(N)nc4)cc3o1)CO2.

What is the InChIKey of 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?

The InChIKey is ILUSQWBVRFUGKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-26-16-3-5-18-13(7-16)6-14(11-27-18)20-25-17-4-2-12(8-19(17)28-20)15-9-23-21(22)24-10-15/h2-5,7-10,14H,6,11H2,1H3,(H2,22,23,24)/t14-/m0/s1.

What are the key properties of 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?

5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine has a molecular weight of 374.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 129390924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).