3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one

C22H21N7O3 — CID 67281326

IUPAC3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCOC(c3ccc(-c4ncon4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C22H21N7O3/c1-28-20(30)12-18(17-6-8-23-13-24-17)26-22(28)29-9-7-19(31-11-10-29)15-2-4-16(5-3-15)21-25-14-32-27-21/h2-6,8,12-14,19H,7,9-11H2,1H3
InChIKeySCPKJUVBZGRYDD-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.26
Rot. Bonds4

About 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one

3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 67281326) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID67281326
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCOC(c3ccc(-c4ncon4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C22H21N7O3/c1-28-20(30)12-18(17-6-8-23-13-24-17)26-22(28)29-9-7-19(31-11-10-29)15-2-4-16(5-3-15)21-25-14-32-27-21/h2-6,8,12-14,19H,7,9-11H2,1H3
InChIKeySCPKJUVBZGRYDD-UHFFFAOYSA-N
XLogP2.26
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one (CID 67281326) is 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(N2CCOC(c3ccc(-c4ncon4)cc3)CC2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is SCPKJUVBZGRYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-28-20(30)12-18(17-6-8-23-13-24-17)26-22(28)29-9-7-19(31-11-10-29)15-2-4-16(5-3-15)21-25-14-32-27-21/h2-6,8,12-14,19H,7,9-11H2,1H3.
What are the key properties of 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one?
3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 431.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 67281326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).