1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea

C23H21ClN6OS — CID 162671843

IUPAC1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1
InChIInChI=1S/C23H21ClN6OS/c24-15-7-9-16(10-8-15)26-23(31)29-22-27-20(30-11-3-4-12-30)13-21(28-22)32-19-14-25-18-6-2-1-5-17(18)19/h1-2,5-10,13-14,25H,3-4,11-12H2,(H2,26,27,28,29,31)
InChIKeyQDUNYEPPVMECSL-UHFFFAOYSA-N
MW464.98 g/mol
LogP6.01
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea

1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea (PubChem CID 162671843) has the molecular formula C23H21ClN6OS and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea
PubChem CID162671843
Molecular FormulaC23H21ClN6OS
Molecular Weight464.98 g/mol
Exact Mass464.12
IUPAC Name1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1
InChIInChI=1S/C23H21ClN6OS/c24-15-7-9-16(10-8-15)26-23(31)29-22-27-20(30-11-3-4-12-30)13-21(28-22)32-19-14-25-18-6-2-1-5-17(18)19/h1-2,5-10,13-14,25H,3-4,11-12H2,(H2,26,27,28,29,31)
InChIKeyQDUNYEPPVMECSL-UHFFFAOYSA-N
XLogP6.01
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea (CID 162671843) is 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
The InChIKey is QDUNYEPPVMECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS/c24-15-7-9-16(10-8-15)26-23(31)29-22-27-20(30-11-3-4-12-30)13-21(28-22)32-19-14-25-18-6-2-1-5-17(18)19/h1-2,5-10,13-14,25H,3-4,11-12H2,(H2,26,27,28,29,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea has a molecular weight of 464.98 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea is sourced from PubChem (CID 162671843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).