4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline

C27H29N5 — CID 108773316

IUPAC4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline
SMILESCc1ccc(-c2cc(N3CCN(c4cc(C)c5cccc(C)c5n4)CC3)nc(C)n2)cc1
InChIInChI=1S/C27H29N5/c1-18-8-10-22(11-9-18)24-17-26(29-21(4)28-24)32-14-12-31(13-15-32)25-16-20(3)23-7-5-6-19(2)27(23)30-25/h5-11,16-17H,12-15H2,1-4H3
InChIKeyYFBQWVUBWLVJNB-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.25
Rot. Bonds3

About 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline

4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline (PubChem CID 108773316) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline
PubChem CID108773316
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline
SMILESCc1ccc(-c2cc(N3CCN(c4cc(C)c5cccc(C)c5n4)CC3)nc(C)n2)cc1
InChIInChI=1S/C27H29N5/c1-18-8-10-22(11-9-18)24-17-26(29-21(4)28-24)32-14-12-31(13-15-32)25-16-20(3)23-7-5-6-19(2)27(23)30-25/h5-11,16-17H,12-15H2,1-4H3
InChIKeyYFBQWVUBWLVJNB-UHFFFAOYSA-N
XLogP5.25
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline?
The IUPAC name of 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline (CID 108773316) is 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline.
What is the SMILES notation for 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline?
The canonical SMILES for 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline is Cc1ccc(-c2cc(N3CCN(c4cc(C)c5cccc(C)c5n4)CC3)nc(C)n2)cc1.
What is the InChIKey of 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline?
The InChIKey is YFBQWVUBWLVJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-18-8-10-22(11-9-18)24-17-26(29-21(4)28-24)32-14-12-31(13-15-32)25-16-20(3)23-7-5-6-19(2)27(23)30-25/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline?
4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline has a molecular weight of 423.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[4-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]quinoline is sourced from PubChem (CID 108773316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).