7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one

C28H29ClN4O2 — CID 54582417

IUPAC7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one
SMILESCc1cc(C)cc(-c2c(OCCC3CCCCN3)c3cc(-c4ccncn4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C28H29ClN4O2/c1-17-11-18(2)13-19(12-17)26-27(35-10-7-20-5-3-4-8-31-20)22-14-21(24-6-9-30-16-32-24)23(29)15-25(22)33-28(26)34/h6,9,11-16,20,31H,3-5,7-8,10H2,1-2H3,(H,33,34)
InChIKeyYAWOHPIYLYGVRK-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.83
Rot. Bonds6

About 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one

7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one (PubChem CID 54582417) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one
PubChem CID54582417
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one
SMILESCc1cc(C)cc(-c2c(OCCC3CCCCN3)c3cc(-c4ccncn4)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C28H29ClN4O2/c1-17-11-18(2)13-19(12-17)26-27(35-10-7-20-5-3-4-8-31-20)22-14-21(24-6-9-30-16-32-24)23(29)15-25(22)33-28(26)34/h6,9,11-16,20,31H,3-5,7-8,10H2,1-2H3,(H,33,34)
InChIKeyYAWOHPIYLYGVRK-UHFFFAOYSA-N
XLogP5.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one (CID 54582417) is 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one is Cc1cc(C)cc(-c2c(OCCC3CCCCN3)c3cc(-c4ccncn4)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one?
The InChIKey is YAWOHPIYLYGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-17-11-18(2)13-19(12-17)26-27(35-10-7-20-5-3-4-8-31-20)22-14-21(24-6-9-30-16-32-24)23(29)15-25(22)33-28(26)34/h6,9,11-16,20,31H,3-5,7-8,10H2,1-2H3,(H,33,34).
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one?
7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one has a molecular weight of 489.02 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)-6-pyrimidin-4-yl-1H-quinolin-2-one is sourced from PubChem (CID 54582417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).