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

C25H25ClN4O — CID 126530605

IUPAC2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C25H25ClN4O/c1-14-6-7-15(2)21(10-14)30-23-19-11-17(8-9-20(19)29-16(3)22(23)26)18-12-27-24(28-13-18)25(4,5)31/h6-13,31H,1-5H3,(H,29,30)
InChIKeyPZADHIGHKUYCQX-UHFFFAOYSA-N
MW432.96 g/mol
LogP6.24
Rot. Bonds4

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

2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530605) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126530605
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C25H25ClN4O/c1-14-6-7-15(2)21(10-14)30-23-19-11-17(8-9-20(19)29-16(3)22(23)26)18-12-27-24(28-13-18)25(4,5)31/h6-13,31H,1-5H3,(H,29,30)
InChIKeyPZADHIGHKUYCQX-UHFFFAOYSA-N
XLogP6.24
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44820374
CID 44820374
CID 24863671
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CID 44473101
CID 44473101
CID 44473102
CID 44473102
CID 70702306
CID 70702306
CID 126531356
CID 126531356
CID 9983112
CID 9983112
CID 10367774
CID 10367774
CID 22030052
CID 22030052
CID 929366
CID 929366
CID 3233369
CID 3233369
CID 3232645
CID 3232645

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530605) is 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1.
What is the InChIKey of 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is PZADHIGHKUYCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O/c1-14-6-7-15(2)21(10-14)30-23-19-11-17(8-9-20(19)29-16(3)22(23)26)18-12-27-24(28-13-18)25(4,5)31/h6-13,31H,1-5H3,(H,29,30).
What are the key properties of 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 432.96 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).