[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone

C26H27N5O2 — CID 46076322

IUPAC[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
SMILESCCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C26H27N5O2/c1-2-3-14-21-27-24(22-23(29-33-25(22)28-21)19-10-6-4-7-11-19)30-15-17-31(18-16-30)26(32)20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3
InChIKeyXMDCIRXJPZWKFZ-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.59
Rot. Bonds6

About [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone

[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 46076322) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
PubChem CID46076322
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
SMILESCCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C26H27N5O2/c1-2-3-14-21-27-24(22-23(29-33-25(22)28-21)19-10-6-4-7-11-19)30-15-17-31(18-16-30)26(32)20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3
InChIKeyXMDCIRXJPZWKFZ-UHFFFAOYSA-N
XLogP4.59
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone (CID 46076322) is [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone is CCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c(-c3ccccc3)noc2n1.
What is the InChIKey of [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is XMDCIRXJPZWKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-3-14-21-27-24(22-23(29-33-25(22)28-21)19-10-6-4-7-11-19)30-15-17-31(18-16-30)26(32)20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3.
What are the key properties of [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 441.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46076322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).