2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C25H26N4O — CID 162663445

IUPAC2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccc(C)c(Nc2c(C)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C25H26N4O/c1-15-6-7-16(2)22(10-15)29-23-17(3)12-26-21-9-8-18(11-20(21)23)19-13-27-24(28-14-19)25(4,5)30/h6-14,30H,1-5H3,(H,26,29)
InChIKeyHQSQJEHUENMAJY-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.59
Rot. Bonds4

About 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 162663445) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID162663445
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccc(C)c(Nc2c(C)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C25H26N4O/c1-15-6-7-16(2)22(10-15)29-23-17(3)12-26-21-9-8-18(11-20(21)23)19-13-27-24(28-14-19)25(4,5)30/h6-14,30H,1-5H3,(H,26,29)
InChIKeyHQSQJEHUENMAJY-UHFFFAOYSA-N
XLogP5.59
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 162663445) is 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1ccc(C)c(Nc2c(C)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1.
What is the InChIKey of 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is HQSQJEHUENMAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-15-6-7-16(2)22(10-15)29-23-17(3)12-26-21-9-8-18(11-20(21)23)19-13-27-24(28-14-19)25(4,5)30/h6-14,30H,1-5H3,(H,26,29).
What are the key properties of 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 398.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2,5-dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 162663445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).