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

C23H22N4O4 — CID 68573140

IUPAC4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
SMILESCOCCOc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIInChI=1S/C23H22N4O4/c1-28-8-9-29-17-3-5-20-15(11-17)10-16(13-30-20)22-26-19-4-2-14(12-21(19)31-22)18-6-7-25-23(24)27-18/h2-7,11-12,16H,8-10,13H2,1H3,(H2,24,25,27)
InChIKeyMNCRIBMMCOMSEL-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.61
Rot. Bonds6

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

4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine (PubChem CID 68573140) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
PubChem CID68573140
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
SMILESCOCCOc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIInChI=1S/C23H22N4O4/c1-28-8-9-29-17-3-5-20-15(11-17)10-16(13-30-20)22-26-19-4-2-14(12-21(19)31-22)18-6-7-25-23(24)27-18/h2-7,11-12,16H,8-10,13H2,1H3,(H2,24,25,27)
InChIKeyMNCRIBMMCOMSEL-UHFFFAOYSA-N
XLogP3.61
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine (CID 68573140) is 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine is COCCOc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2.
What is the InChIKey of 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
The InChIKey is MNCRIBMMCOMSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-28-8-9-29-17-3-5-20-15(11-17)10-16(13-30-20)22-26-19-4-2-14(12-21(19)31-22)18-6-7-25-23(24)27-18/h2-7,11-12,16H,8-10,13H2,1H3,(H2,24,25,27).
What are the key properties of 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine?
4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine has a molecular weight of 418.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 68573140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).