1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea

C25H24N8O2S — CID 46881670

IUPAC1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc(-c4nccn4-c4ccnc(NC[C@H](C)O)n4)c3)sc2c1
InChIInChI=1S/C25H24N8O2S/c1-15-6-7-19-20(12-15)36-25(30-19)32-24(35)29-18-5-3-4-17(13-18)22-26-10-11-33(22)21-8-9-27-23(31-21)28-14-16(2)34/h3-13,16,34H,14H2,1-2H3,(H,27,28,31)(H2,29,30,32,35)/t16-/m0/s1
InChIKeyYXCTZDUALUFNRB-INIZCTEOSA-N
MW500.59 g/mol
LogP4.68
Rot. Bonds7

About 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea

1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 46881670) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID46881670
Molecular FormulaC25H24N8O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc(-c4nccn4-c4ccnc(NC[C@H](C)O)n4)c3)sc2c1
InChIInChI=1S/C25H24N8O2S/c1-15-6-7-19-20(12-15)36-25(30-19)32-24(35)29-18-5-3-4-17(13-18)22-26-10-11-33(22)21-8-9-27-23(31-21)28-14-16(2)34/h3-13,16,34H,14H2,1-2H3,(H,27,28,31)(H2,29,30,32,35)/t16-/m0/s1
InChIKeyYXCTZDUALUFNRB-INIZCTEOSA-N
XLogP4.68
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea (CID 46881670) is 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea is Cc1ccc2nc(NC(=O)Nc3cccc(-c4nccn4-c4ccnc(NC[C@H](C)O)n4)c3)sc2c1.
What is the InChIKey of 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is YXCTZDUALUFNRB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-15-6-7-19-20(12-15)36-25(30-19)32-24(35)29-18-5-3-4-17(13-18)22-26-10-11-33(22)21-8-9-27-23(31-21)28-14-16(2)34/h3-13,16,34H,14H2,1-2H3,(H,27,28,31)(H2,29,30,32,35)/t16-/m0/s1.
What are the key properties of 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 500.59 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 46881670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).