1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea

C24H22ClN5OS2 — CID 23355176

IUPAC1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea
SMILESCSc1nc(C)nc(SC)c1NC(=O)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1C
InChIInChI=1S/C24H22ClN5OS2/c1-13-7-5-6-8-16(13)20-17-11-15(25)9-10-18(17)26-12-19(20)29-24(31)30-21-22(32-3)27-14(2)28-23(21)33-4/h5-12H,1-4H3,(H2,29,30,31)
InChIKeyXJBLYQJKHUJSFE-UHFFFAOYSA-N
MW496.06 g/mol
LogP7.05
Rot. Bonds5

About 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea

1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea (PubChem CID 23355176) has the molecular formula C24H22ClN5OS2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea
PubChem CID23355176
Molecular FormulaC24H22ClN5OS2
Molecular Weight496.06 g/mol
Exact Mass495.10
IUPAC Name1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea
SMILESCSc1nc(C)nc(SC)c1NC(=O)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1C
InChIInChI=1S/C24H22ClN5OS2/c1-13-7-5-6-8-16(13)20-17-11-15(25)9-10-18(17)26-12-19(20)29-24(31)30-21-22(32-3)27-14(2)28-23(21)33-4/h5-12H,1-4H3,(H2,29,30,31)
InChIKeyXJBLYQJKHUJSFE-UHFFFAOYSA-N
XLogP7.05
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
The IUPAC name of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea (CID 23355176) is 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea is CSc1nc(C)nc(SC)c1NC(=O)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1C.
What is the InChIKey of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
The InChIKey is XJBLYQJKHUJSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS2/c1-13-7-5-6-8-16(13)20-17-11-15(25)9-10-18(17)26-12-19(20)29-24(31)30-21-22(32-3)27-14(2)28-23(21)33-4/h5-12H,1-4H3,(H2,29,30,31).
What are the key properties of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea has a molecular weight of 496.06 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea is sourced from PubChem (CID 23355176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).