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

C21H18N4O2 — CID 44562740

IUPAC4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
SMILESCc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIInChI=1S/C21H18N4O2/c1-12-2-5-18-14(8-12)9-15(11-26-18)20-24-17-4-3-13(10-19(17)27-20)16-6-7-23-21(22)25-16/h2-8,10,15H,9,11H2,1H3,(H2,22,23,25)
InChIKeyWHXFFYHHDXLLSY-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.89
Rot. Bonds2

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

4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine (PubChem CID 44562740) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
PubChem CID44562740
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
SMILESCc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIInChI=1S/C21H18N4O2/c1-12-2-5-18-14(8-12)9-15(11-26-18)20-24-17-4-3-13(10-19(17)27-20)16-6-7-23-21(22)25-16/h2-8,10,15H,9,11H2,1H3,(H2,22,23,25)
InChIKeyWHXFFYHHDXLLSY-UHFFFAOYSA-N
XLogP3.89
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine (CID 44562740) is 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine is Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2.
What is the InChIKey of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The InChIKey is WHXFFYHHDXLLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-12-2-5-18-14(8-12)9-15(11-26-18)20-24-17-4-3-13(10-19(17)27-20)16-6-7-23-21(22)25-16/h2-8,10,15H,9,11H2,1H3,(H2,22,23,25).
What are the key properties of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine has a molecular weight of 358.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 44562740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).