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

C28H28N6O2 — CID 67979493

IUPAC2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C28H28N6O2/c1-4-6-11-26-25(14-22-13-12-21(16-30-22)24-10-8-7-9-20(24)15-29)27(35)34(19(3)33-26)28-31-17-23(18-32-28)36-5-2/h7-10,12-13,16-18H,4-6,11,14H2,1-3H3
InChIKeyJWSHPRXKSVZRDK-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.60
Rot. Bonds9

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

2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile (PubChem CID 67979493) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
PubChem CID67979493
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C28H28N6O2/c1-4-6-11-26-25(14-22-13-12-21(16-30-22)24-10-8-7-9-20(24)15-29)27(35)34(19(3)33-26)28-31-17-23(18-32-28)36-5-2/h7-10,12-13,16-18H,4-6,11,14H2,1-3H3
InChIKeyJWSHPRXKSVZRDK-UHFFFAOYSA-N
XLogP4.60
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile (CID 67979493) is 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile is CCCCc1nc(C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
The InChIKey is JWSHPRXKSVZRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-6-11-26-25(14-22-13-12-21(16-30-22)24-10-8-7-9-20(24)15-29)27(35)34(19(3)33-26)28-31-17-23(18-32-28)36-5-2/h7-10,12-13,16-18H,4-6,11,14H2,1-3H3.
What are the key properties of 2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile?
2-[6-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 4.60, 9 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-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 67979493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).