2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline

C27H28N4 — CID 11502401

IUPAC2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
SMILESCc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H28N4/c1-19-17-26(30-27(28-19)22-8-4-3-5-9-22)25-13-11-23-18-21(10-12-24(23)29-25)14-16-31-15-6-7-20(31)2/h3-5,8-13,17-18,20H,6-7,14-16H2,1-2H3/t20-/m1/s1
InChIKeyPDKGFOSJNKVHSS-HXUWFJFHSA-N
MW408.55 g/mol
LogP5.69
Rot. Bonds5

About 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline

2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline (PubChem CID 11502401) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline.

Molecular Properties

Compound Name2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
PubChem CID11502401
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC Name2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
SMILESCc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H28N4/c1-19-17-26(30-27(28-19)22-8-4-3-5-9-22)25-13-11-23-18-21(10-12-24(23)29-25)14-16-31-15-6-7-20(31)2/h3-5,8-13,17-18,20H,6-7,14-16H2,1-2H3/t20-/m1/s1
InChIKeyPDKGFOSJNKVHSS-HXUWFJFHSA-N
XLogP5.69
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The IUPAC name of 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline (CID 11502401) is 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline.
What is the SMILES notation for 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The canonical SMILES for 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline is Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The InChIKey is PDKGFOSJNKVHSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N4/c1-19-17-26(30-27(28-19)22-8-4-3-5-9-22)25-13-11-23-18-21(10-12-24(23)29-25)14-16-31-15-6-7-20(31)2/h3-5,8-13,17-18,20H,6-7,14-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline has a molecular weight of 408.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenylpyrimidin-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline is sourced from PubChem (CID 11502401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).