2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole

C28H22N8O3 — CID 135250737

IUPAC2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(-c2cc(-c3ccc(C4=NCCO4)cn3)nc(-c3ccc(C4=NCCO4)cn3)n2)ncc1C1=NCCO1
InChIInChI=1S/C28H22N8O3/c1-4-20(32-14-17(1)26-29-7-10-37-26)23-13-24(21-5-2-18(15-33-21)27-30-8-11-38-27)36-25(35-23)22-6-3-19(16-34-22)28-31-9-12-39-28/h1-6,13-16H,7-12H2
InChIKeyNRJWTDLQMPXPEA-UHFFFAOYSA-N
MW518.54 g/mol
LogP2.99
Rot. Bonds6

About 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole

2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole (PubChem CID 135250737) has the molecular formula C28H22N8O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole
PubChem CID135250737
Molecular FormulaC28H22N8O3
Molecular Weight518.54 g/mol
Exact Mass518.18
IUPAC Name2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(-c2cc(-c3ccc(C4=NCCO4)cn3)nc(-c3ccc(C4=NCCO4)cn3)n2)ncc1C1=NCCO1
InChIInChI=1S/C28H22N8O3/c1-4-20(32-14-17(1)26-29-7-10-37-26)23-13-24(21-5-2-18(15-33-21)27-30-8-11-38-27)36-25(35-23)22-6-3-19(16-34-22)28-31-9-12-39-28/h1-6,13-16H,7-12H2
InChIKeyNRJWTDLQMPXPEA-UHFFFAOYSA-N
XLogP2.99
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole (CID 135250737) is 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole is c1cc(-c2cc(-c3ccc(C4=NCCO4)cn3)nc(-c3ccc(C4=NCCO4)cn3)n2)ncc1C1=NCCO1.
What is the InChIKey of 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is NRJWTDLQMPXPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O3/c1-4-20(32-14-17(1)26-29-7-10-37-26)23-13-24(21-5-2-18(15-33-21)27-30-8-11-38-27)36-25(35-23)22-6-3-19(16-34-22)28-31-9-12-39-28/h1-6,13-16H,7-12H2.
What are the key properties of 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole?
2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 518.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-bis[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]pyrimidin-4-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135250737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).