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

C21H18N4O3 — CID 68573357

IUPAC5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4cnc(N)nc4)cc3o1)CO2
InChIInChI=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)
InChIKeyILUSQWBVRFUGKB-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.59
Rot. Bonds3

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

5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine (PubChem CID 68573357) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
PubChem CID68573357
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4cnc(N)nc4)cc3o1)CO2
InChIInChI=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)
InChIKeyILUSQWBVRFUGKB-UHFFFAOYSA-N
XLogP3.59
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine (CID 68573357) is 5-[2-(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-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine is COc1ccc2c(c1)CC(c1nc3ccc(-c4cnc(N)nc4)cc3o1)CO2.
What is the InChIKey of 5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The InChIKey is ILUSQWBVRFUGKB-UHFFFAOYSA-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).
What are the key properties of 5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
5-[2-(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-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 68573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).