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

C30H30N6O2 — CID 67979596

IUPAC2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile
SMILESCCCCc1nc(C2CCC2)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)nc1
InChIInChI=1S/C30H30N6O2/c1-3-4-12-27-25(15-20-13-14-26(32-17-20)24-11-6-5-8-22(24)16-31)29(37)36(28(35-27)21-9-7-10-21)30-33-18-23(38-2)19-34-30/h5-6,8,11,13-14,17-19,21H,3-4,7,9-10,12,15H2,1-2H3
InChIKeyRLZKQKOXTFHRSC-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.17
Rot. Bonds9

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

2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile (PubChem CID 67979596) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile
PubChem CID67979596
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile
SMILESCCCCc1nc(C2CCC2)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)nc1
InChIInChI=1S/C30H30N6O2/c1-3-4-12-27-25(15-20-13-14-26(32-17-20)24-11-6-5-8-22(24)16-31)29(37)36(28(35-27)21-9-7-10-21)30-33-18-23(38-2)19-34-30/h5-6,8,11,13-14,17-19,21H,3-4,7,9-10,12,15H2,1-2H3
InChIKeyRLZKQKOXTFHRSC-UHFFFAOYSA-N
XLogP5.17
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371783
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-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979300
2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371781
N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
CID 68753805
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-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
CID 88997482
CID 88997482
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-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945782

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile (CID 67979596) is 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile is CCCCc1nc(C2CCC2)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)nc1.
What is the InChIKey of 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile?
The InChIKey is RLZKQKOXTFHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-3-4-12-27-25(15-20-13-14-26(32-17-20)24-11-6-5-8-22(24)16-31)29(37)36(28(35-27)21-9-7-10-21)30-33-18-23(38-2)19-34-30/h5-6,8,11,13-14,17-19,21H,3-4,7,9-10,12,15H2,1-2H3.
What are the key properties of 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile?
2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 506.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 67979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).