3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one

C22H26N4O2 — CID 91646542

IUPAC3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(Cc2ccccc2Cn2cnc(C(C)C)cc2=O)cn1
InChIInChI=1S/C22H26N4O2/c1-15(2)19-9-21(27)25(13-23-19)11-17-7-5-6-8-18(17)12-26-14-24-20(16(3)4)10-22(26)28/h5-10,13-16H,11-12H2,1-4H3
InChIKeyMNMYJXZECPATNN-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.14
Rot. Bonds6

About 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 91646542) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID91646542
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(Cc2ccccc2Cn2cnc(C(C)C)cc2=O)cn1
InChIInChI=1S/C22H26N4O2/c1-15(2)19-9-21(27)25(13-23-19)11-17-7-5-6-8-18(17)12-26-14-24-20(16(3)4)10-22(26)28/h5-10,13-16H,11-12H2,1-4H3
InChIKeyMNMYJXZECPATNN-UHFFFAOYSA-N
XLogP3.14
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 91646542) is 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(Cc2ccccc2Cn2cnc(C(C)C)cc2=O)cn1.
What is the InChIKey of 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is MNMYJXZECPATNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(2)19-9-21(27)25(13-23-19)11-17-7-5-6-8-18(17)12-26-14-24-20(16(3)4)10-22(26)28/h5-10,13-16H,11-12H2,1-4H3.
What are the key properties of 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 378.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]phenyl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 91646542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).