2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile

C27H26N6O2 — CID 67979300

IUPAC2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C27H26N6O2/c1-4-5-10-25-24(26(34)33(18(2)32-25)27-30-16-22(35-3)17-31-27)13-21-12-11-20(15-29-21)23-9-7-6-8-19(23)14-28/h6-9,11-12,15-17H,4-5,10,13H2,1-3H3
InChIKeyBGEFMZURQHGSDF-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.21
Rot. Bonds8

About 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile

2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile (PubChem CID 67979300) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
PubChem CID67979300
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C27H26N6O2/c1-4-5-10-25-24(26(34)33(18(2)32-25)27-30-16-22(35-3)17-31-27)13-21-12-11-20(15-29-21)23-9-7-6-8-19(23)14-28/h6-9,11-12,15-17H,4-5,10,13H2,1-3H3
InChIKeyBGEFMZURQHGSDF-UHFFFAOYSA-N
XLogP4.21
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
CID 67979511
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 87118850
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706113
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile
CID 67979596
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460605
6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
CID 51348032
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile (CID 67979300) is 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile is CCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
The InChIKey is BGEFMZURQHGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-4-5-10-25-24(26(34)33(18(2)32-25)27-30-16-22(35-3)17-31-27)13-21-12-11-20(15-29-21)23-9-7-6-8-19(23)14-28/h6-9,11-12,15-17H,4-5,10,13H2,1-3H3.
What are the key properties of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile has a molecular weight of 466.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 67979300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).