5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C17H19BrClN5O2 — CID 153079393

IUPAC5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Br)ccc21
InChIInChI=1S/C17H19BrClN5O2/c1-17(2,26)6-7-24-13-8-10(4-5-12(13)23(3)16(24)25)21-14-11(18)9-20-15(19)22-14/h4-5,8-9,26H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyVMYQZBMLFUHLLC-UHFFFAOYSA-N
MW440.73 g/mol
LogP3.45
Rot. Bonds5

About 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 153079393) has the molecular formula C17H19BrClN5O2 and a molecular weight of 440.73 g/mol. Its IUPAC name is 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID153079393
Molecular FormulaC17H19BrClN5O2
Molecular Weight440.73 g/mol
Exact Mass439.04
IUPAC Name5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Br)ccc21
InChIInChI=1S/C17H19BrClN5O2/c1-17(2,26)6-7-24-13-8-10(4-5-12(13)23(3)16(24)25)21-14-11(18)9-20-15(19)22-14/h4-5,8-9,26H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyVMYQZBMLFUHLLC-UHFFFAOYSA-N
XLogP3.45
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 153079393) is 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Br)ccc21.
What is the InChIKey of 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is VMYQZBMLFUHLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN5O2/c1-17(2,26)6-7-24-13-8-10(4-5-12(13)23(3)16(24)25)21-14-11(18)9-20-15(19)22-14/h4-5,8-9,26H,6-7H2,1-3H3,(H,20,21,22).
What are the key properties of 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 440.73 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 153079393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).