1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea

C23H28BrN7OS — CID 171407607

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
SMILESCc1nc(N2CCNCC2)ncc1CNC(=O)Nc1nc(C(C)(C)c2ccc(Br)cc2)cs1
InChIInChI=1S/C23H28BrN7OS/c1-15-16(12-26-20(28-15)31-10-8-25-9-11-31)13-27-21(32)30-22-29-19(14-33-22)23(2,3)17-4-6-18(24)7-5-17/h4-7,12,14,25H,8-11,13H2,1-3H3,(H2,27,29,30,32)
InChIKeyMSTQOGDEUHGSFB-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea (PubChem CID 171407607) has the molecular formula C23H28BrN7OS and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
PubChem CID171407607
Molecular FormulaC23H28BrN7OS
Molecular Weight530.50 g/mol
Exact Mass529.13
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
SMILESCc1nc(N2CCNCC2)ncc1CNC(=O)Nc1nc(C(C)(C)c2ccc(Br)cc2)cs1
InChIInChI=1S/C23H28BrN7OS/c1-15-16(12-26-20(28-15)31-10-8-25-9-11-31)13-27-21(32)30-22-29-19(14-33-22)23(2,3)17-4-6-18(24)7-5-17/h4-7,12,14,25H,8-11,13H2,1-3H3,(H2,27,29,30,32)
InChIKeyMSTQOGDEUHGSFB-UHFFFAOYSA-N
XLogP4.06
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea (CID 171407607) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea is Cc1nc(N2CCNCC2)ncc1CNC(=O)Nc1nc(C(C)(C)c2ccc(Br)cc2)cs1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
The InChIKey is MSTQOGDEUHGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN7OS/c1-15-16(12-26-20(28-15)31-10-8-25-9-11-31)13-27-21(32)30-22-29-19(14-33-22)23(2,3)17-4-6-18(24)7-5-17/h4-7,12,14,25H,8-11,13H2,1-3H3,(H2,27,29,30,32).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea has a molecular weight of 530.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea is sourced from PubChem (CID 171407607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).